1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C30H34ClN7O — CID 86625929

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)nc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C30H34ClN7O/c1-20-4-10-25-26(16-20)35-30(37(2)3)36-28(25)33-17-21-5-8-24(9-6-21)34-29(39)23-12-14-38(15-13-23)19-22-7-11-27(31)32-18-22/h4-11,16,18,23H,12-15,17,19H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyQBRMWVWITQHRJX-UHFFFAOYSA-N
MW544.10 g/mol
LogP5.52
Rot. Bonds8

About 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 86625929) has the molecular formula C30H34ClN7O and a molecular weight of 544.10 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID86625929
Molecular FormulaC30H34ClN7O
Molecular Weight544.10 g/mol
Exact Mass543.25
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)nc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C30H34ClN7O/c1-20-4-10-25-26(16-20)35-30(37(2)3)36-28(25)33-17-21-5-8-24(9-6-21)34-29(39)23-12-14-38(15-13-23)19-22-7-11-27(31)32-18-22/h4-11,16,18,23H,12-15,17,19H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyQBRMWVWITQHRJX-UHFFFAOYSA-N
XLogP5.52
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.10
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 86625929) is 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccc(Cl)nc5)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is QBRMWVWITQHRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O/c1-20-4-10-25-26(16-20)35-30(37(2)3)36-28(25)33-17-21-5-8-24(9-6-21)34-29(39)23-12-14-38(15-13-23)19-22-7-11-27(31)32-18-22/h4-11,16,18,23H,12-15,17,19H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 86625929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).