(2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C117H128Br5N31O11 — CID 161408195

IUPAC(2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCCc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)ccc1OC.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccn(C)c5)nc4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4cnc5c(c4)CC=C5)cnn3c(N)c2Br)CC1
InChIInChI=1S/C28H31BrN6O3.C24H26BrN7O2.C24H25BrN6O2.C22H23BrN6O2.C19H23BrN6O2/c1-4-17-13-19(6-8-23(17)38-3)22-7-5-20(14-31-22)21-15-32-35-26(30)24(29)25(33-27(21)35)18-9-11-34(12-10-18)28(37)16(2)36;1-14(33)24(34)31-9-6-15(7-10-31)21-20(25)22(26)32-23(29-21)18(12-28-32)16-3-4-19(27-11-16)17-5-8-30(2)13-17;1-15(32)24(33)29-10-7-16(8-11-29)21-20(25)22(26)31-23(28-21)19(13-27-31)17-9-12-30(14-17)18-5-3-2-4-6-18;1-12(30)22(31)28-7-5-13(6-8-28)19-18(23)20(24)29-21(27-19)16(11-26-29)15-9-14-3-2-4-17(14)25-10-15;1-11(27)19(28)25-7-4-12(5-8-25)16-15(20)17(21)26-18(23-16)14(9-22-26)13-3-6-24(2)10-13/h5-8,13-16,18,36H,4,9-12,30H2,1-3H3;3-5,8,11-15,33H,6-7,9-10,26H2,1-2H3;2-6,9,12-16,32H,7-8,10-11,26H2,1H3;2,4,9-13,30H,3,5-8,24H2,1H3;3,6,9-12,27H,4-5,7-8,21H2,1-2H3/t16-;14-;15-;12-;11-/m11111/s1
InChIKeyVVCYPQUUUMHATF-OEZRMQMNSA-N
MW2544.04 g/mol
LogP16.27
Rot. Bonds20

About (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one

(2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 161408195) has the molecular formula C117H128Br5N31O11 and a molecular weight of 2544.04 g/mol. Its IUPAC name is (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID161408195
Molecular FormulaC117H128Br5N31O11
Molecular Weight2544.04 g/mol
Exact Mass2537.63
IUPAC Name(2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCCc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)ccc1OC.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccn(C)c5)nc4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4cnc5c(c4)CC=C5)cnn3c(N)c2Br)CC1
InChIInChI=1S/C28H31BrN6O3.C24H26BrN7O2.C24H25BrN6O2.C22H23BrN6O2.C19H23BrN6O2/c1-4-17-13-19(6-8-23(17)38-3)22-7-5-20(14-31-22)21-15-32-35-26(30)24(29)25(33-27(21)35)18-9-11-34(12-10-18)28(37)16(2)36;1-14(33)24(34)31-9-6-15(7-10-31)21-20(25)22(26)32-23(29-21)18(12-28-32)16-3-4-19(27-11-16)17-5-8-30(2)13-17;1-15(32)24(33)29-10-7-16(8-11-29)21-20(25)22(26)31-23(28-21)19(13-27-31)17-9-12-30(14-17)18-5-3-2-4-6-18;1-12(30)22(31)28-7-5-13(6-8-28)19-18(23)20(24)29-21(27-19)16(11-26-29)15-9-14-3-2-4-17(14)25-10-15;1-11(27)19(28)25-7-4-12(5-8-25)16-15(20)17(21)26-18(23-16)14(9-22-26)13-3-6-24(2)10-13/h5-8,13-16,18,36H,4,9-12,30H2,1-3H3;3-5,8,11-15,33H,6-7,9-10,26H2,1-2H3;2-6,9,12-16,32H,7-8,10-11,26H2,1H3;2,4,9-13,30H,3,5-8,24H2,1H3;3,6,9-12,27H,4-5,7-8,21H2,1-2H3/t16-;14-;15-;12-;11-/m11111/s1
InChIKeyVVCYPQUUUMHATF-OEZRMQMNSA-N
XLogP16.27
TPSA546.44 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002544.04
LogP ≤ 516.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[4-[7-amino-6-bromo-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68072256
(2R)-1-[4-[7-amino-6-bromo-3-[6-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68073751
(2R)-1-[4-[7-amino-3-[6-(2-amino-2H-pyrrol-3-yl)-3-pyridinyl]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 157306123
(2R)-1-[4-[7-amino-6-bromo-3-[6-(5H-cyclopenta[b]pyridin-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-[4-(1,1-difluoroethoxy)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 161506547
1-(3-(7-Amino-6-bromo-3-(6-(3-(hydroxymethyl)-4-methoxyphenyl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-8-azabicyclo[3.2.1]octan-8-yl)-2-hydroxyethanone
CID 67294471
1-[(1S,5R)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294487
(2R)-1-[(1R,5S)-3-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
CID 67295136
(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68072248
(2R)-1-[4-[7-amino-6-bromo-3-[6-(2,3-dihydrofuro[2,3-b]pyridin-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68072258
(2R)-1-[4-[7-amino-6-bromo-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68073746
(2R)-1-[4-[7-amino-6-bromo-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68074790
(2R)-1-[4-[7-amino-6-(methoxymethyl)-3-[6-(4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 68090830

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 161408195) is (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is CCc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)ccc1OC.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccn(C)c5)nc4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccn(C)c4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4cnc5c(c4)CC=C5)cnn3c(N)c2Br)CC1.
What is the InChIKey of (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is VVCYPQUUUMHATF-OEZRMQMNSA-N. The full InChI is InChI=1S/C28H31BrN6O3.C24H26BrN7O2.C24H25BrN6O2.C22H23BrN6O2.C19H23BrN6O2/c1-4-17-13-19(6-8-23(17)38-3)22-7-5-20(14-31-22)21-15-32-35-26(30)24(29)25(33-27(21)35)18-9-11-34(12-10-18)28(37)16(2)36;1-14(33)24(34)31-9-6-15(7-10-31)21-20(25)22(26)32-23(29-21)18(12-28-32)16-3-4-19(27-11-16)17-5-8-30(2)13-17;1-15(32)24(33)29-10-7-16(8-11-29)21-20(25)22(26)31-23(28-21)19(13-27-31)17-9-12-30(14-17)18-5-3-2-4-6-18;1-12(30)22(31)28-7-5-13(6-8-28)19-18(23)20(24)29-21(27-19)16(11-26-29)15-9-14-3-2-4-17(14)25-10-15;1-11(27)19(28)25-7-4-12(5-8-25)16-15(20)17(21)26-18(23-16)14(9-22-26)13-3-6-24(2)10-13/h5-8,13-16,18,36H,4,9-12,30H2,1-3H3;3-5,8,11-15,33H,6-7,9-10,26H2,1-2H3;2-6,9,12-16,32H,7-8,10-11,26H2,1H3;2,4,9-13,30H,3,5-8,24H2,1H3;3,6,9-12,27H,4-5,7-8,21H2,1-2H3/t16-;14-;15-;12-;11-/m11111/s1.
What are the key properties of (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one?
(2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 2544.04 g/mol, XLogP of 16.27, 20 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[7-amino-6-bromo-3-(5H-cyclopenta[b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 161408195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).