N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide

C28H27N5O — CID 68942481

IUPACN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1nc(NC2CC2)c2cc(-c3cccc(CN(C(=O)c4cccnc4)C4CC4)c3)ccc2n1
InChIInChI=1S/C28H27N5O/c1-18-30-26-12-7-21(15-25(26)27(31-18)32-23-8-9-23)20-5-2-4-19(14-20)17-33(24-10-11-24)28(34)22-6-3-13-29-16-22/h2-7,12-16,23-24H,8-11,17H2,1H3,(H,30,31,32)
InChIKeyKBLFTYZVJWVTSP-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.38
Rot. Bonds7

About N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide

N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 68942481) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
PubChem CID68942481
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1nc(NC2CC2)c2cc(-c3cccc(CN(C(=O)c4cccnc4)C4CC4)c3)ccc2n1
InChIInChI=1S/C28H27N5O/c1-18-30-26-12-7-21(15-25(26)27(31-18)32-23-8-9-23)20-5-2-4-19(14-20)17-33(24-10-11-24)28(34)22-6-3-13-29-16-22/h2-7,12-16,23-24H,8-11,17H2,1H3,(H,30,31,32)
InChIKeyKBLFTYZVJWVTSP-UHFFFAOYSA-N
XLogP5.38
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide (CID 68942481) is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide is Cc1nc(NC2CC2)c2cc(-c3cccc(CN(C(=O)c4cccnc4)C4CC4)c3)ccc2n1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is KBLFTYZVJWVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-18-30-26-12-7-21(15-25(26)27(31-18)32-23-8-9-23)20-5-2-4-19(14-20)17-33(24-10-11-24)28(34)22-6-3-13-29-16-22/h2-7,12-16,23-24H,8-11,17H2,1H3,(H,30,31,32).
What are the key properties of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide?
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-2-methylquinazolin-6-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 68942481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).