1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H33ClFN5O4 — CID 166028374

About 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166028374) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166028374
• Molecular Formula: C30H33ClFN5O4
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.22
• IUPAC Name: 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC4CC4)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H33ClFN5O4/c1-3-24(39)36-12-14-37(15-13-36)29-20-16-21(31)25(26-22(32)7-4-8-23(26)38)28(41-19-9-10-19)27(20)33-30(34-29)40-17-18-6-5-11-35(18)2/h3-4,7-8,16,18-19,38H,1,5-6,9-15,17H2,2H3/t18-/m0/s1
• InChIKey: GSZUUYQYPJLGOD-SFHVURJKSA-N
• XLogP: 4.64
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.64
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-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166028374) is 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(OC4CC4)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is GSZUUYQYPJLGOD-SFHVURJKSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-3-24(39)36-12-14-37(15-13-36)29-20-16-21(31)25(26-22(32)7-4-8-23(26)38)28(41-19-9-10-19)27(20)33-30(34-29)40-17-18-6-5-11-35(18)2/h3-4,7-8,16,18-19,38H,1,5-6,9-15,17H2,2H3/t18-/m0/s1.

What are the key properties of 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 582.08 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-cyclopropyloxy-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).