1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane

C34H41ClF2N6O2 — CID 145314815

About 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane

1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 145314815) has the molecular formula C34H41ClF2N6O2 and a molecular weight of 639.19 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane
• PubChem CID: 145314815
• Molecular Formula: C34H41ClF2N6O2
• Molecular Weight: 639.19 g/mol
• Exact Mass: 638.29
• IUPAC Name: 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC4(CCN(C5CC5)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C.CC
• InChI: InChI=1S/C32H35ClF2N6O2.C2H6/c1-3-25(43)41-14-13-39(16-19(41)2)30-21-15-22(33)26(27-23(34)5-4-6-24(27)42)28(35)29(21)36-31(37-30)40-17-32(18-40)9-11-38(12-10-32)20-7-8-20;1-2/h3-6,15,19-20,42H,1,7-14,16-18H2,2H3;1-2H3
• InChIKey: TXJBKAHGWXVIFD-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.19
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane (CID 145314815) is 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane.

What is the SMILES notation for 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

The canonical SMILES for 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCN(c2nc(N3CC4(CCN(C5CC5)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1C.CC.

What is the InChIKey of 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

The InChIKey is TXJBKAHGWXVIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N6O2.C2H6/c1-3-25(43)41-14-13-39(16-19(41)2)30-21-15-22(33)26(27-23(34)5-4-6-24(27)42)28(35)29(21)36-31(37-30)40-17-32(18-40)9-11-38(12-10-32)20-7-8-20;1-2/h3-6,15,19-20,42H,1,7-14,16-18H2,2H3;1-2H3.

What are the key properties of 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane?

1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 639.19 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 145314815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).