6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

C25H25ClN6O — CID 87630402

IUPAC6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1cccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc12
InChIInChI=1S/C25H25ClN6O/c1-15-6-5-7-20-22(15)30-25(32(3)4)31-23(20)28-16(2)17-8-11-19(12-9-17)29-24(33)18-10-13-21(26)27-14-18/h5-14,16H,1-4H3,(H,29,33)(H,28,30,31)/t16-/m0/s1
InChIKeyQLOFWZQHBRWCBS-INIZCTEOSA-N
MW460.97 g/mol
LogP5.48
Rot. Bonds6

About 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 87630402) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID87630402
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1cccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc12
InChIInChI=1S/C25H25ClN6O/c1-15-6-5-7-20-22(15)30-25(32(3)4)31-23(20)28-16(2)17-8-11-19(12-9-17)29-24(33)18-10-13-21(26)27-14-18/h5-14,16H,1-4H3,(H,29,33)(H,28,30,31)/t16-/m0/s1
InChIKeyQLOFWZQHBRWCBS-INIZCTEOSA-N
XLogP5.48
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (CID 87630402) is 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is Cc1cccc2c(N[C@@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc12.
What is the InChIKey of 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is QLOFWZQHBRWCBS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-15-6-5-7-20-22(15)30-25(32(3)4)31-23(20)28-16(2)17-8-11-19(12-9-17)29-24(33)18-10-13-21(26)27-14-18/h5-14,16H,1-4H3,(H,29,33)(H,28,30,31)/t16-/m0/s1.
What are the key properties of 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[(1S)-1-[[2-(dimethylamino)-8-methylquinazolin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87630402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).