6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one

C29H25ClFN5O3 — CID 137297903

IUPAC6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3cnccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H25ClFN5O3/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/h2-5,8-9,14-17,37H,1,6-7,10-13H2
InChIKeyJZAKYNGYNKFFLK-UHFFFAOYSA-N
MW546.00 g/mol
LogP4.66
Rot. Bonds5

About 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one

6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (PubChem CID 137297903) has the molecular formula C29H25ClFN5O3 and a molecular weight of 546.00 g/mol. Its IUPAC name is 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
PubChem CID137297903
Molecular FormulaC29H25ClFN5O3
Molecular Weight546.00 g/mol
Exact Mass545.16
IUPAC Name6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3cnccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H25ClFN5O3/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/h2-5,8-9,14-17,37H,1,6-7,10-13H2
InChIKeyJZAKYNGYNKFFLK-UHFFFAOYSA-N
XLogP4.66
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The IUPAC name of 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (CID 137297903) is 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The canonical SMILES for 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3cnccc3C3CC3)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The InChIKey is JZAKYNGYNKFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5O3/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/h2-5,8-9,14-17,37H,1,6-7,10-13H2.
What are the key properties of 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 546.00 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-cyclopropyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 137297903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).