1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C31H33ClFN7O2 — CID 146268505

About 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 146268505) has the molecular formula C31H33ClFN7O2 and a molecular weight of 590.10 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146268505
• Molecular Formula: C31H33ClFN7O2
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2-c2cnn(C3CCN(C)CC3)c2)CC1
• InChI: InChI=1S/C31H33ClFN7O2/c1-3-30(41)39-12-8-23(9-13-39)42-29-16-25-28(34-19-35-31(25)37-21-4-5-27(33)26(32)14-21)15-24(29)20-17-36-40(18-20)22-6-10-38(2)11-7-22/h3-5,14-19,22-23H,1,6-13H2,2H3,(H,34,35,37)
• InChIKey: COZMYMRFPUYOMJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 146268505) is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2-c2cnn(C3CCN(C)CC3)c2)CC1.

What is the InChIKey of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is COZMYMRFPUYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O2/c1-3-30(41)39-12-8-23(9-13-39)42-29-16-25-28(34-19-35-31(25)37-21-4-5-27(33)26(32)14-21)15-24(29)20-17-36-40(18-20)22-6-10-38(2)11-7-22/h3-5,14-19,22-23H,1,6-13H2,2H3,(H,34,35,37).

What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 590.10 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146268505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).