N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

C29H24ClFN6O — CID 25026310

IUPACN-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cccnc3Cl)cc2n1
InChIInChI=1S/C29H24ClFN6O/c1-37(2)29-35-25-16-20(23-4-3-15-32-26(23)30)9-14-24(25)27(36-29)33-17-18-5-12-22(13-6-18)34-28(38)19-7-10-21(31)11-8-19/h3-16H,17H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyKNYUKCDFZOGMCJ-UHFFFAOYSA-N
MW527.00 g/mol
LogP6.41
Rot. Bonds7

About N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 25026310) has the molecular formula C29H24ClFN6O and a molecular weight of 527.00 g/mol. Its IUPAC name is N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID25026310
Molecular FormulaC29H24ClFN6O
Molecular Weight527.00 g/mol
Exact Mass526.17
IUPAC NameN-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cccnc3Cl)cc2n1
InChIInChI=1S/C29H24ClFN6O/c1-37(2)29-35-25-16-20(23-4-3-15-32-26(23)30)9-14-24(25)27(36-29)33-17-18-5-12-22(13-6-18)34-28(38)19-7-10-21(31)11-8-19/h3-16H,17H2,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyKNYUKCDFZOGMCJ-UHFFFAOYSA-N
XLogP6.41
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.00
LogP ≤ 56.41
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 N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide (CID 25026310) is N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cccnc3Cl)cc2n1.
What is the InChIKey of N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is KNYUKCDFZOGMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O/c1-37(2)29-35-25-16-20(23-4-3-15-32-26(23)30)9-14-24(25)27(36-29)33-17-18-5-12-22(13-6-18)34-28(38)19-7-10-21(31)11-8-19/h3-16H,17H2,1-2H3,(H,34,38)(H,33,35,36).
What are the key properties of N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 527.00 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[7-(2-chloro-3-pyridinyl)-2-(dimethylamino)quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 25026310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).