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

C31H34ClFN6O — CID 45487420

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5Cl)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H34ClFN6O/c1-20-4-11-26-28(16-20)36-31(38(2)3)37-29(26)34-18-21-5-9-25(10-6-21)35-30(40)22-12-14-39(15-13-22)19-23-7-8-24(33)17-27(23)32/h4-11,16-17,22H,12-15,18-19H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyQNSYZPLZZGYLQU-UHFFFAOYSA-N
MW561.11 g/mol
LogP6.26
Rot. Bonds8

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

1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 45487420) has the molecular formula C31H34ClFN6O and a molecular weight of 561.11 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID45487420
Molecular FormulaC31H34ClFN6O
Molecular Weight561.11 g/mol
Exact Mass560.25
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5Cl)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C31H34ClFN6O/c1-20-4-11-26-28(16-20)36-31(38(2)3)37-29(26)34-18-21-5-9-25(10-6-21)35-30(40)22-12-14-39(15-13-22)19-23-7-8-24(33)17-27(23)32/h4-11,16-17,22H,12-15,18-19H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyQNSYZPLZZGYLQU-UHFFFAOYSA-N
XLogP6.26
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 45487420) is 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(F)cc5Cl)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is QNSYZPLZZGYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O/c1-20-4-11-26-28(16-20)36-31(38(2)3)37-29(26)34-18-21-5-9-25(10-6-21)35-30(40)22-12-14-39(15-13-22)19-23-7-8-24(33)17-27(23)32/h4-11,16-17,22H,12-15,18-19H2,1-3H3,(H,35,40)(H,34,36,37).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 561.11 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 45487420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).