1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H27ClFN5O3 — CID 137293343

About 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137293343) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 137293343
• Molecular Formula: C29H27ClFN5O3
• Molecular Weight: 548.02 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2=NC(O)N(c3cnccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc32)CC1
• InChI: InChI=1S/C29H27ClFN5O3/c1-2-26(38)34-10-12-35(13-11-34)28-20-14-21(30)19(27-22(31)4-3-5-25(27)37)15-23(20)36(29(39)33-28)24-16-32-9-8-18(24)17-6-7-17/h2-5,8-9,14-17,29,37,39H,1,6-7,10-13H2
• InChIKey: SIADNMNWLOTNJU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
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-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137293343) is 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(O)N(c3cnccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc32)CC1.

What is the InChIKey of 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SIADNMNWLOTNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-2-26(38)34-10-12-35(13-11-34)28-20-14-21(30)19(27-22(31)4-3-5-25(27)37)15-23(20)36(29(39)33-28)24-16-32-9-8-18(24)17-6-7-17/h2-5,8-9,14-17,29,37,39H,1,6-7,10-13H2.

What are the key properties of 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 548.02 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137293343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).