(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

C29H31BrN6O4 — CID 67295136

IUPAC(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
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)[C@@H](C)O)nc34)cn2)cc1CO
InChIInChI=1S/C29H31BrN6O4/c1-15(38)29(39)35-20-5-6-21(35)11-18(10-20)26-25(30)27(31)36-28(34-26)22(13-33-36)17-3-7-23(32-12-17)16-4-8-24(40-2)19(9-16)14-37/h3-4,7-9,12-13,15,18,20-21,37-38H,5-6,10-11,14,31H2,1-2H3/t15-,18?,20-,21+/m1/s1
InChIKeyBGMMTLBMCJNPPX-GFQSRZNMSA-N
MW607.51 g/mol
LogP3.92
Rot. Bonds6

About (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

(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 (PubChem CID 67295136) has the molecular formula C29H31BrN6O4 and a molecular weight of 607.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67295136
Molecular FormulaC29H31BrN6O4
Molecular Weight607.51 g/mol
Exact Mass606.16
IUPAC Name(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
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)[C@@H](C)O)nc34)cn2)cc1CO
InChIInChI=1S/C29H31BrN6O4/c1-15(38)29(39)35-20-5-6-21(35)11-18(10-20)26-25(30)27(31)36-28(34-26)22(13-33-36)17-3-7-23(32-12-17)16-4-8-24(40-2)19(9-16)14-37/h3-4,7-9,12-13,15,18,20-21,37-38H,5-6,10-11,14,31H2,1-2H3/t15-,18?,20-,21+/m1/s1
InChIKeyBGMMTLBMCJNPPX-GFQSRZNMSA-N
XLogP3.92
TPSA139.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.51
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)[C@@H](C)O)nc34)cn2)cc1CO.
What is the InChIKey of (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?
The InChIKey is BGMMTLBMCJNPPX-GFQSRZNMSA-N. The full InChI is InChI=1S/C29H31BrN6O4/c1-15(38)29(39)35-20-5-6-21(35)11-18(10-20)26-25(30)27(31)36-28(34-26)22(13-33-36)17-3-7-23(32-12-17)16-4-8-24(40-2)19(9-16)14-37/h3-4,7-9,12-13,15,18,20-21,37-38H,5-6,10-11,14,31H2,1-2H3/t15-,18?,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67295136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).