[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone

C34H31N7O3S — CID 71128225

IUPAC[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc3cnccc3[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)ccn2c1N
InChIInChI=1S/C34H31N7O3S/c1-45(43,44)31-30(22-15-24-8-9-25(16-22)41(24)34(42)29-17-23-18-36-13-11-28(23)38-29)39-33-26(12-14-40(33)32(31)35)21-7-10-27(37-19-21)20-5-3-2-4-6-20/h2-7,10-14,17-19,22,24-25,38H,8-9,15-16,35H2,1H3/t22?,24-,25+
InChIKeyAPMZWDLITIHZHM-WINZOAQQSA-N
MW617.74 g/mol
LogP5.48
Rot. Bonds5

About [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone

[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone (PubChem CID 71128225) has the molecular formula C34H31N7O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone
PubChem CID71128225
Molecular FormulaC34H31N7O3S
Molecular Weight617.74 g/mol
Exact Mass617.22
IUPAC Name[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc3cnccc3[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)ccn2c1N
InChIInChI=1S/C34H31N7O3S/c1-45(43,44)31-30(22-15-24-8-9-25(16-22)41(24)34(42)29-17-23-18-36-13-11-28(23)38-29)39-33-26(12-14-40(33)32(31)35)21-7-10-27(37-19-21)20-5-3-2-4-6-20/h2-7,10-14,17-19,22,24-25,38H,8-9,15-16,35H2,1H3/t22?,24-,25+
InChIKeyAPMZWDLITIHZHM-WINZOAQQSA-N
XLogP5.48
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone?
The IUPAC name of [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone (CID 71128225) is [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone?
The canonical SMILES for [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc3cnccc3[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)ccn2c1N.
What is the InChIKey of [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone?
The InChIKey is APMZWDLITIHZHM-WINZOAQQSA-N. The full InChI is InChI=1S/C34H31N7O3S/c1-45(43,44)31-30(22-15-24-8-9-25(16-22)41(24)34(42)29-17-23-18-36-13-11-28(23)38-29)39-33-26(12-14-40(33)32(31)35)21-7-10-27(37-19-21)20-5-3-2-4-6-20/h2-7,10-14,17-19,22,24-25,38H,8-9,15-16,35H2,1H3/t22?,24-,25+.
What are the key properties of [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone?
[(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone has a molecular weight of 617.74 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[4-amino-3-methylsulfonyl-8-(6-phenyl-3-pyridinyl)pyrrolo[1,2-a]pyrimidin-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrrolo[3,2-c]pyridin-2-yl)methanone is sourced from PubChem (CID 71128225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).