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

C33H35ClFN7O3 — CID 146271108

About 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 146271108) has the molecular formula C33H35ClFN7O3 and a molecular weight of 632.14 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 146271108
• Molecular Formula: C33H35ClFN7O3
• Molecular Weight: 632.14 g/mol
• Exact Mass: 631.25
• IUPAC Name: 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxetan-3-yl)piperidin-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(C4COC4)CC3)c2)CC1
• InChI: InChI=1S/C33H35ClFN7O3/c1-2-32(43)41-11-7-25(8-12-41)45-31-15-27-30(36-20-37-33(27)39-22-3-4-29(35)28(34)13-22)14-26(31)21-16-38-42(17-21)23-5-9-40(10-6-23)24-18-44-19-24/h2-4,13-17,20,23-25H,1,5-12,18-19H2,(H,36,37,39)
• InChIKey: XSJAZYUBGGWCRG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.14
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 146271108) is 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-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(C4COC4)CC3)c2)CC1.

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

The InChIKey is XSJAZYUBGGWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN7O3/c1-2-32(43)41-11-7-25(8-12-41)45-31-15-27-30(36-20-37-33(27)39-22-3-4-29(35)28(34)13-22)14-26(31)21-16-38-42(17-21)23-5-9-40(10-6-23)24-18-44-19-24/h2-4,13-17,20,23-25H,1,5-12,18-19H2,(H,36,37,39).

What are the key properties of 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 632.14 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-chloro-4-fluoroanilino)-7-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146271108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).