5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C28H27N7S — CID 55855653

IUPAC5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4cccnc4)nc(N4CCCC4c4nnc5n4CCCCC5)c23)cc1
InChIInChI=1S/C28H27N7S/c1-3-9-19(10-4-1)21-18-36-28-24(21)27(30-25(31-28)20-11-7-14-29-17-20)34-16-8-12-22(34)26-33-32-23-13-5-2-6-15-35(23)26/h1,3-4,7,9-11,14,17-18,22H,2,5-6,8,12-13,15-16H2
InChIKeyHJMUZCJIUYOPCH-UHFFFAOYSA-N
MW493.64 g/mol
LogP6.08
Rot. Bonds4

About 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 55855653) has the molecular formula C28H27N7S and a molecular weight of 493.64 g/mol. Its IUPAC name is 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID55855653
Molecular FormulaC28H27N7S
Molecular Weight493.64 g/mol
Exact Mass493.20
IUPAC Name5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4cccnc4)nc(N4CCCC4c4nnc5n4CCCCC5)c23)cc1
InChIInChI=1S/C28H27N7S/c1-3-9-19(10-4-1)21-18-36-28-24(21)27(30-25(31-28)20-11-7-14-29-17-20)34-16-8-12-22(34)26-33-32-23-13-5-2-6-15-35(23)26/h1,3-4,7,9-11,14,17-18,22H,2,5-6,8,12-13,15-16H2
InChIKeyHJMUZCJIUYOPCH-UHFFFAOYSA-N
XLogP6.08
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 55855653) is 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is c1ccc(-c2csc3nc(-c4cccnc4)nc(N4CCCC4c4nnc5n4CCCCC5)c23)cc1.
What is the InChIKey of 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is HJMUZCJIUYOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7S/c1-3-9-19(10-4-1)21-18-36-28-24(21)27(30-25(31-28)20-11-7-14-29-17-20)34-16-8-12-22(34)26-33-32-23-13-5-2-6-15-35(23)26/h1,3-4,7,9-11,14,17-18,22H,2,5-6,8,12-13,15-16H2.
What are the key properties of 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 493.64 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-pyridin-3-yl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 55855653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).