N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide

C29H26ClN5O3 — CID 177344701

IUPACN-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
SMILESO=C(Nc1ccc2c(N3CCC3)nc(-c3ccccc3)nc2c1)c1cc(CNC(=O)C2(O)CC2)ccc1Cl
InChIInChI=1S/C29H26ClN5O3/c30-23-10-7-18(17-31-28(37)29(38)11-12-29)15-22(23)27(36)32-20-8-9-21-24(16-20)33-25(19-5-2-1-3-6-19)34-26(21)35-13-4-14-35/h1-3,5-10,15-16,38H,4,11-14,17H2,(H,31,37)(H,32,36)
InChIKeyGVDLSLWPQJBKDA-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.55
Rot. Bonds7

About N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide

N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide (PubChem CID 177344701) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
PubChem CID177344701
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC NameN-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
SMILESO=C(Nc1ccc2c(N3CCC3)nc(-c3ccccc3)nc2c1)c1cc(CNC(=O)C2(O)CC2)ccc1Cl
InChIInChI=1S/C29H26ClN5O3/c30-23-10-7-18(17-31-28(37)29(38)11-12-29)15-22(23)27(36)32-20-8-9-21-24(16-20)33-25(19-5-2-1-3-6-19)34-26(21)35-13-4-14-35/h1-3,5-10,15-16,38H,4,11-14,17H2,(H,31,37)(H,32,36)
InChIKeyGVDLSLWPQJBKDA-UHFFFAOYSA-N
XLogP4.55
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344923
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831
N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 177344890
N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344951
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344827
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
CID 177344920
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
2-chloro-N-(4-pyrrolidin-1-ylquinazolin-7-yl)benzamide
CID 53137404

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
The IUPAC name of N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide (CID 177344701) is N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide is O=C(Nc1ccc2c(N3CCC3)nc(-c3ccccc3)nc2c1)c1cc(CNC(=O)C2(O)CC2)ccc1Cl.
What is the InChIKey of N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
The InChIKey is GVDLSLWPQJBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c30-23-10-7-18(17-31-28(37)29(38)11-12-29)15-22(23)27(36)32-20-8-9-21-24(16-20)33-25(19-5-2-1-3-6-19)34-26(21)35-13-4-14-35/h1-3,5-10,15-16,38H,4,11-14,17H2,(H,31,37)(H,32,36).
What are the key properties of N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide has a molecular weight of 528.01 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide is sourced from PubChem (CID 177344701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).