1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C31H27ClFN5O3 — CID 130209289

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130209289) has the molecular formula C31H27ClFN5O3 and a molecular weight of 572.04 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 130209289
• Molecular Formula: C31H27ClFN5O3
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.18
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H27ClFN5O3/c1-4-26(40)37-15-18(3)38(16-17(37)2)30-24-13-25(32)27(23-12-20(39)11-19-7-5-6-8-22(19)23)28(33)29(24)35-31(36-30)41-21-9-10-34-14-21/h4-14,17-18,34,39H,1,15-16H2,2-3H3/t17-,18+/m1/s1
• InChIKey: UZWVELFVPRHKHE-MSOLQXFVSA-N
• XLogP: 6.68
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130209289) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is UZWVELFVPRHKHE-MSOLQXFVSA-N. The full InChI is InChI=1S/C31H27ClFN5O3/c1-4-26(40)37-15-18(3)38(16-17(37)2)30-24-13-25(32)27(23-12-20(39)11-19-7-5-6-8-22(19)23)28(33)29(24)35-31(36-30)41-21-9-10-34-14-21/h4-14,17-18,34,39H,1,15-16H2,2-3H3/t17-,18+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.04 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130209289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).