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

C32H33ClFN7O3 — CID 146271088

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

1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 146271088) has the molecular formula C32H33ClFN7O3 and a molecular weight of 618.11 g/mol. Its IUPAC name is 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146271088
• Molecular Formula: C32H33ClFN7O3
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.23
• IUPAC Name: 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)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(C)=O)CC3)c2)CC1
• InChI: InChI=1S/C32H33ClFN7O3/c1-3-31(43)40-12-8-24(9-13-40)44-30-16-26-29(35-19-36-32(26)38-22-4-5-28(34)27(33)14-22)15-25(30)21-17-37-41(18-21)23-6-10-39(11-7-23)20(2)42/h3-5,14-19,23-24H,1,6-13H2,2H3,(H,35,36,38)
• InChIKey: JRJCTRHVKMZGGY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	5.77
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-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 146271088) is 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)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(C)=O)CC3)c2)CC1.

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

The InChIKey is JRJCTRHVKMZGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O3/c1-3-31(43)40-12-8-24(9-13-40)44-30-16-26-29(35-19-36-32(26)38-22-4-5-28(34)27(33)14-22)15-25(30)21-17-37-41(18-21)23-6-10-39(11-7-23)20(2)42/h3-5,14-19,23-24H,1,6-13H2,2H3,(H,35,36,38).

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

1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 618.11 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146271088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).