6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide

C41H37ClN14O2 — CID 131991663

IUPAC6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide
SMILESCc1cn2cc(-c3cn4cnnc4c(N4CC[C@H](NC(=O)c5ccn(-c6ccccc6C)n5)C4)n3)cc2c(N2CC[C@H](NC(=O)c3ncc4cc(Cl)ccc4n3)C2)n1
InChIInChI=1S/C41H37ClN14O2/c1-24-5-3-4-6-34(24)56-14-11-32(51-56)40(57)46-29-10-13-53(21-29)38-39-50-44-23-55(39)22-33(49-38)27-16-35-37(45-25(2)18-54(35)19-27)52-12-9-30(20-52)47-41(58)36-43-17-26-15-28(42)7-8-31(26)48-36/h3-8,11,14-19,22-23,29-30H,9-10,12-13,20-21H2,1-2H3,(H,46,57)(H,47,58)/t29-,30-/m0/s1
InChIKeyKHPBJCPSSDZFAE-KYJUHHDHSA-N
MW793.30 g/mol
LogP4.86
Rot. Bonds8

About 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide

6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide (PubChem CID 131991663) has the molecular formula C41H37ClN14O2 and a molecular weight of 793.30 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide
PubChem CID131991663
Molecular FormulaC41H37ClN14O2
Molecular Weight793.30 g/mol
Exact Mass792.29
IUPAC Name6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide
SMILESCc1cn2cc(-c3cn4cnnc4c(N4CC[C@H](NC(=O)c5ccn(-c6ccccc6C)n5)C4)n3)cc2c(N2CC[C@H](NC(=O)c3ncc4cc(Cl)ccc4n3)C2)n1
InChIInChI=1S/C41H37ClN14O2/c1-24-5-3-4-6-34(24)56-14-11-32(51-56)40(57)46-29-10-13-53(21-29)38-39-50-44-23-55(39)22-33(49-38)27-16-35-37(45-25(2)18-54(35)19-27)52-12-9-30(20-52)47-41(58)36-43-17-26-15-28(42)7-8-31(26)48-36/h3-8,11,14-19,22-23,29-30H,9-10,12-13,20-21H2,1-2H3,(H,46,57)(H,47,58)/t29-,30-/m0/s1
InChIKeyKHPBJCPSSDZFAE-KYJUHHDHSA-N
XLogP4.86
TPSA168.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.30
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide (CID 131991663) is 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide is Cc1cn2cc(-c3cn4cnnc4c(N4CC[C@H](NC(=O)c5ccn(-c6ccccc6C)n5)C4)n3)cc2c(N2CC[C@H](NC(=O)c3ncc4cc(Cl)ccc4n3)C2)n1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide?
The InChIKey is KHPBJCPSSDZFAE-KYJUHHDHSA-N. The full InChI is InChI=1S/C41H37ClN14O2/c1-24-5-3-4-6-34(24)56-14-11-32(51-56)40(57)46-29-10-13-53(21-29)38-39-50-44-23-55(39)22-33(49-38)27-16-35-37(45-25(2)18-54(35)19-27)52-12-9-30(20-52)47-41(58)36-43-17-26-15-28(42)7-8-31(26)48-36/h3-8,11,14-19,22-23,29-30H,9-10,12-13,20-21H2,1-2H3,(H,46,57)(H,47,58)/t29-,30-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide?
6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide has a molecular weight of 793.30 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[3-methyl-7-[8-[(3S)-3-[[1-(2-methylphenyl)pyrazole-3-carbonyl]amino]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]pyrrolo[1,2-a]pyrazin-1-yl]pyrrolidin-3-yl]quinazoline-2-carboxamide is sourced from PubChem (CID 131991663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).