2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

C39H30N10O3S — CID 168926153

IUPAC2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1cc(-c2ccc3nc(NC(=O)c4cccc(C#N)c4)sc3n2)cc(C2C3C(CN2C)C3C(=O)Nc2cc3cc(-c4ccncc4)cn3cn2)n1
InChIInChI=1S/C39H30N10O3S/c1-48-19-27-33(34(27)37(51)46-31-16-26-13-25(18-49(26)20-42-31)22-8-10-41-11-9-22)35(48)30-14-24(15-32(43-30)52-2)28-6-7-29-38(44-28)53-39(45-29)47-36(50)23-5-3-4-21(12-23)17-40/h3-16,18,20,27,33-35H,19H2,1-2H3,(H,46,51)(H,45,47,50)
InChIKeySZSVROUWJPXMGW-UHFFFAOYSA-N
MW718.80 g/mol
LogP6.08
Rot. Bonds8

About 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 168926153) has the molecular formula C39H30N10O3S and a molecular weight of 718.80 g/mol. Its IUPAC name is 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID168926153
Molecular FormulaC39H30N10O3S
Molecular Weight718.80 g/mol
Exact Mass718.22
IUPAC Name2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCOc1cc(-c2ccc3nc(NC(=O)c4cccc(C#N)c4)sc3n2)cc(C2C3C(CN2C)C3C(=O)Nc2cc3cc(-c4ccncc4)cn3cn2)n1
InChIInChI=1S/C39H30N10O3S/c1-48-19-27-33(34(27)37(51)46-31-16-26-13-25(18-49(26)20-42-31)22-8-10-41-11-9-22)35(48)30-14-24(15-32(43-30)52-2)28-6-7-29-38(44-28)53-39(45-29)47-36(50)23-5-3-4-21(12-23)17-40/h3-16,18,20,27,33-35H,19H2,1-2H3,(H,46,51)(H,45,47,50)
InChIKeySZSVROUWJPXMGW-UHFFFAOYSA-N
XLogP6.08
TPSA163.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 168926153) is 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is COc1cc(-c2ccc3nc(NC(=O)c4cccc(C#N)c4)sc3n2)cc(C2C3C(CN2C)C3C(=O)Nc2cc3cc(-c4ccncc4)cn3cn2)n1.
What is the InChIKey of 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is SZSVROUWJPXMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N10O3S/c1-48-19-27-33(34(27)37(51)46-31-16-26-13-25(18-49(26)20-42-31)22-8-10-41-11-9-22)35(48)30-14-24(15-32(43-30)52-2)28-6-7-29-38(44-28)53-39(45-29)47-36(50)23-5-3-4-21(12-23)17-40/h3-16,18,20,27,33-35H,19H2,1-2H3,(H,46,51)(H,45,47,50).
What are the key properties of 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide?
2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 718.80 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-cyanobenzoyl)amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-6-methoxy-2-pyridinyl]-3-methyl-N-(6-pyridin-4-ylpyrrolo[1,2-c]pyrimidin-3-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 168926153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).