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

C30H28ClN5O3 — CID 177344923

IUPACN-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
SMILESCc1ccccc1-c1nc(N2CCC2)c2ccc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)cc2n1
InChIInChI=1S/C30H28ClN5O3/c1-18-5-2-3-6-21(18)26-34-25-16-20(8-9-22(25)27(35-26)36-13-4-14-36)33-28(37)23-15-19(7-10-24(23)31)17-32-29(38)30(39)11-12-30/h2-3,5-10,15-16,39H,4,11-14,17H2,1H3,(H,32,38)(H,33,37)
InChIKeyRFMNTPGRVBANCV-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.86
Rot. Bonds7

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

N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide (PubChem CID 177344923) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
PubChem CID177344923
Molecular FormulaC30H28ClN5O3
Molecular Weight542.04 g/mol
Exact Mass541.19
IUPAC NameN-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
SMILESCc1ccccc1-c1nc(N2CCC2)c2ccc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)cc2n1
InChIInChI=1S/C30H28ClN5O3/c1-18-5-2-3-6-21(18)26-34-25-16-20(8-9-22(25)27(35-26)36-13-4-14-36)33-28(37)23-15-19(7-10-24(23)31)17-32-29(38)30(39)11-12-30/h2-3,5-10,15-16,39H,4,11-14,17H2,1H3,(H,32,38)(H,33,37)
InChIKeyRFMNTPGRVBANCV-UHFFFAOYSA-N
XLogP4.86
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344701
N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344951
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
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-[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-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
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-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-N-(4-pyrrolidin-1-ylquinazolin-7-yl)benzamide
CID 53137404
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
The IUPAC name of N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide (CID 177344923) is N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide is Cc1ccccc1-c1nc(N2CCC2)c2ccc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)cc2n1.
What is the InChIKey of N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
The InChIKey is RFMNTPGRVBANCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-18-5-2-3-6-21(18)26-34-25-16-20(8-9-22(25)27(35-26)36-13-4-14-36)33-28(37)23-15-19(7-10-24(23)31)17-32-29(38)30(39)11-12-30/h2-3,5-10,15-16,39H,4,11-14,17H2,1H3,(H,32,38)(H,33,37).
What are the key properties of N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide?
N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide has a molecular weight of 542.04 g/mol, XLogP of 4.86, 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-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide is sourced from PubChem (CID 177344923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).