2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide

C27H22ClF3N6O3 — CID 177344804

About 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide

2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide (PubChem CID 177344804) has the molecular formula C27H22ClF3N6O3 and a molecular weight of 570.96 g/mol. Its IUPAC name is 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
• PubChem CID: 177344804
• Molecular Formula: C27H22ClF3N6O3
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
• SMILES: CNc1nc(-c2cncc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)ccc12
• InChI: InChI=1S/C27H22ClF3N6O3/c1-32-23-18-4-3-17(10-21(18)36-22(37-23)15-9-16(13-33-12-15)27(29,30)31)35-24(38)19-8-14(2-5-20(19)28)11-34-25(39)26(40)6-7-26/h2-5,8-10,12-13,40H,6-7,11H2,1H3,(H,34,39)(H,35,38)(H,32,36,37)
• InChIKey: VELAXUGWVKISJR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 129.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?

The IUPAC name of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide (CID 177344804) is 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?

The canonical SMILES for 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide is CNc1nc(-c2cncc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)ccc12.

What is the InChIKey of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?

The InChIKey is VELAXUGWVKISJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3/c1-32-23-18-4-3-17(10-21(18)36-22(37-23)15-9-16(13-33-12-15)27(29,30)31)35-24(38)19-8-14(2-5-20(19)28)11-34-25(39)26(40)6-7-26/h2-5,8-10,12-13,40H,6-7,11H2,1H3,(H,34,39)(H,35,38)(H,32,36,37).

What are the key properties of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?

2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide has a molecular weight of 570.96 g/mol, XLogP of 4.80, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).