N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

C32H38N6O2 — CID 45487503

IUPACN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
InChIInChI=1S/C32H38N6O2/c1-22-5-14-28-29(19-22)35-32(37(2)3)36-30(28)33-20-23-6-10-26(11-7-23)34-31(39)25-15-17-38(18-16-25)21-24-8-12-27(40-4)13-9-24/h5-14,19,25H,15-18,20-21H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyXUHLUGUZGFIDEE-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.48
Rot. Bonds9

About N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 45487503) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID45487503
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1
InChIInChI=1S/C32H38N6O2/c1-22-5-14-28-29(19-22)35-32(37(2)3)36-30(28)33-20-23-6-10-26(11-7-23)34-31(39)25-15-17-38(18-16-25)21-24-8-12-27(40-4)13-9-24/h5-14,19,25H,15-18,20-21H2,1-4H3,(H,34,39)(H,33,35,36)
InChIKeyXUHLUGUZGFIDEE-UHFFFAOYSA-N
XLogP5.48
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 45487503) is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CN2CCC(C(=O)Nc3ccc(CNc4nc(N(C)C)nc5cc(C)ccc45)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is XUHLUGUZGFIDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-22-5-14-28-29(19-22)35-32(37(2)3)36-30(28)33-20-23-6-10-26(11-7-23)34-31(39)25-15-17-38(18-16-25)21-24-8-12-27(40-4)13-9-24/h5-14,19,25H,15-18,20-21H2,1-4H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).