2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C27H19F2N7OS — CID 52932301

IUPAC2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H19F2N7OS/c28-21-4-1-15(8-22(21)29)11-34-27(37)20-7-16(10-30)12-32-26(20)33-13-18-3-6-24(38-18)17-2-5-23-19(9-17)25(31)36-14-35-23/h1-9,12,14H,11,13H2,(H,32,33)(H,34,37)(H2,31,35,36)
InChIKeyZFWUCMUSBJNFTA-UHFFFAOYSA-N
MW527.56 g/mol
LogP5.03
Rot. Bonds7

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 52932301) has the molecular formula C27H19F2N7OS and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID52932301
Molecular FormulaC27H19F2N7OS
Molecular Weight527.56 g/mol
Exact Mass527.13
IUPAC Name2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H19F2N7OS/c28-21-4-1-15(8-22(21)29)11-34-27(37)20-7-16(10-30)12-32-26(20)33-13-18-3-6-24(38-18)17-2-5-23-19(9-17)25(31)36-14-35-23/h1-9,12,14H,11,13H2,(H,32,33)(H,34,37)(H2,31,35,36)
InChIKeyZFWUCMUSBJNFTA-UHFFFAOYSA-N
XLogP5.03
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 52932301) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is N#Cc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is ZFWUCMUSBJNFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7OS/c28-21-4-1-15(8-22(21)29)11-34-27(37)20-7-16(10-30)12-32-26(20)33-13-18-3-6-24(38-18)17-2-5-23-19(9-17)25(31)36-14-35-23/h1-9,12,14H,11,13H2,(H,32,33)(H,34,37)(H2,31,35,36).
What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 527.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 52932301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).