3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone

C38H42Br2N12O — CID 142870862

IUPAC3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12.O=C(C1CC1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C21H23BrN6O.C17H19BrN6/c22-17-13-25-28-19(24-12-14-2-1-7-23-11-14)10-18(26-20(17)28)15-5-8-27(9-6-15)21(29)16-3-4-16;18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)13-4-2-6-20-10-13/h1-2,7,10-11,13,15-16,24H,3-6,8-9,12H2;1,3,5,7-8,11,13,20-21H,2,4,6,9-10H2
InChIKeyCGTLQTDWDUUBEO-UHFFFAOYSA-N
MW842.64 g/mol
LogP6.58
Rot. Bonds9

About 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone

3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 142870862) has the molecular formula C38H42Br2N12O and a molecular weight of 842.64 g/mol. Its IUPAC name is 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone
PubChem CID142870862
Molecular FormulaC38H42Br2N12O
Molecular Weight842.64 g/mol
Exact Mass840.20
IUPAC Name3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12.O=C(C1CC1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C21H23BrN6O.C17H19BrN6/c22-17-13-25-28-19(24-12-14-2-1-7-23-11-14)10-18(26-20(17)28)15-5-8-27(9-6-15)21(29)16-3-4-16;18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)13-4-2-6-20-10-13/h1-2,7,10-11,13,15-16,24H,3-6,8-9,12H2;1,3,5,7-8,11,13,20-21H,2,4,6,9-10H2
InChIKeyCGTLQTDWDUUBEO-UHFFFAOYSA-N
XLogP6.58
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.64
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

3-bromo-5-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11303752
3-bromo-5-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11395082
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24824518
1-(6-(2-Aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl)piperidine-4-carboxamide
CID 45486137
N-[1-(5-methyl-2-pyridinyl)-3-(1-propan-2-ylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327832
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1-(pyridin-4-yl)piperidine-4-carboxamide
CID 118538702
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 119098962
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449874
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-(2-piperidin-1-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449909
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-(2-piperidin-1-ylethyl)pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383308
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383311
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53324655

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone (CID 142870862) is 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone is Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12.O=C(C1CC1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is CGTLQTDWDUUBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6O.C17H19BrN6/c22-17-13-25-28-19(24-12-14-2-1-7-23-11-14)10-18(26-20(17)28)15-5-8-27(9-6-15)21(29)16-3-4-16;18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)13-4-2-6-20-10-13/h1-2,7,10-11,13,15-16,24H,3-6,8-9,12H2;1,3,5,7-8,11,13,20-21H,2,4,6,9-10H2.
What are the key properties of 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone?
3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 842.64 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 142870862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).