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

C31H35FN6O — CID 45487456

IUPACN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5F)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H35FN6O/c1-21-8-13-26-28(18-21)35-31(37(2)3)36-29(26)33-19-22-9-11-25(12-10-22)34-30(39)23-14-16-38(17-15-23)20-24-6-4-5-7-27(24)32/h4-13,18,23H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyYAPPCPXCPKDGIM-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.61
Rot. Bonds8

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

N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 45487456) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID45487456
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5F)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H35FN6O/c1-21-8-13-26-28(18-21)35-31(37(2)3)36-29(26)33-19-22-9-11-25(12-10-22)34-30(39)23-14-16-38(17-15-23)20-24-6-4-5-7-27(24)32/h4-13,18,23H,14-17,19-20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyYAPPCPXCPKDGIM-UHFFFAOYSA-N
XLogP5.61
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide (CID 45487456) is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5F)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is YAPPCPXCPKDGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-21-8-13-26-28(18-21)35-31(37(2)3)36-29(26)33-19-22-9-11-25(12-10-22)34-30(39)23-14-16-38(17-15-23)20-24-6-4-5-7-27(24)32/h4-13,18,23H,14-17,19-20H2,1-3H3,(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-[(2-fluorophenyl)methyl]piperidine-4-carboxamide?
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).