(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol

C₃₈H₄₂ClFN₆O₂ — CID 143748521

About (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol

(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol (PubChem CID 143748521) has the molecular formula C₃₈H₄₂ClFN₆O₂ and a molecular weight of 669.25 g/mol. Its IUPAC name is (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
• PubChem CID: 143748521
• Molecular Formula: C₃₈H₄₂ClFN₆O₂
• Molecular Weight: 669.25 g/mol
• Exact Mass: 668.30
• IUPAC Name: (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol
• SMILES: O[C@@H](CN1CCC(N2CCCCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
• InChI: InChI=1S/C38H42ClFN6O2/c39-35-21-31(8-10-37(35)48-25-27-5-4-6-30(40)19-27)43-38-34-20-28(7-9-36(34)41-26-42-38)29-11-16-45(22-29)24-33(47)23-44-17-12-32(13-18-44)46-14-2-1-3-15-46/h4-11,16,19-22,26,32-33,47H,1-3,12-15,17-18,23-25H2,(H,41,42,43)/t33-/m0/s1
• InChIKey: XJBLGNWQUITAMP-XIFFEERXSA-N
• XLogP: 7.52
• TPSA: 78.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol (CID 143748521) is (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol is O[C@@H](CN1CCC(N2CCCCC2)CC1)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1.

What is the InChIKey of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

The InChIKey is XJBLGNWQUITAMP-XIFFEERXSA-N. The full InChI is InChI=1S/C38H42ClFN6O2/c39-35-21-31(8-10-37(35)48-25-27-5-4-6-30(40)19-27)43-38-34-20-28(7-9-36(34)41-26-42-38)29-11-16-45(22-29)24-33(47)23-44-17-12-32(13-18-44)46-14-2-1-3-15-46/h4-11,16,19-22,26,32-33,47H,1-3,12-15,17-18,23-25H2,(H,41,42,43)/t33-/m0/s1.

What are the key properties of (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol?

(2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol has a molecular weight of 669.25 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 143748521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143748521 — identifiers, structure, computed properties (public domain)

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