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

C28H22F2N6O — CID 67086487

IUPAC2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3cccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)c3)cc12
InChIInChI=1S/C28H22F2N6O/c29-23-8-6-18(12-24(23)30)15-34-28(37)21-5-2-10-32-27(21)33-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)36-16-35-25/h1-13,16H,14-15H2,(H,32,33)(H,34,37)(H2,31,35,36)
InChIKeyIDKIUIKQXPLZAG-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.09
Rot. Bonds7

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

2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 67086487) has the molecular formula C28H22F2N6O and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID67086487
Molecular FormulaC28H22F2N6O
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3cccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)c3)cc12
InChIInChI=1S/C28H22F2N6O/c29-23-8-6-18(12-24(23)30)15-34-28(37)21-5-2-10-32-27(21)33-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)36-16-35-25/h1-13,16H,14-15H2,(H,32,33)(H,34,37)(H2,31,35,36)
InChIKeyIDKIUIKQXPLZAG-UHFFFAOYSA-N
XLogP5.09
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 67086487) is 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is Nc1ncnc2ccc(-c3cccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)c3)cc12.
What is the InChIKey of 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is IDKIUIKQXPLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O/c29-23-8-6-18(12-24(23)30)15-34-28(37)21-5-2-10-32-27(21)33-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)36-16-35-25/h1-13,16H,14-15H2,(H,32,33)(H,34,37)(H2,31,35,36).
What are the key properties of 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 496.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-aminoquinazolin-6-yl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).