1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C28H27ClFN5O2 — CID 166165577

IUPAC1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C6CC6)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H27ClFN5O2/c1-32-8-13-35(28(32)37)25-5-2-18(14-24(25)29)22-16-20(30)17-23(27(22)36)19-6-7-31-26(15-19)34-11-9-33(10-12-34)21-3-4-21/h2,5-8,13-17,21,36H,3-4,9-12H2,1H3
InChIKeyWCUUELVPTJPJBV-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.69
Rot. Bonds5

About 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165577) has the molecular formula C28H27ClFN5O2 and a molecular weight of 520.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165577
Molecular FormulaC28H27ClFN5O2
Molecular Weight520.01 g/mol
Exact Mass519.18
IUPAC Name1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C6CC6)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H27ClFN5O2/c1-32-8-13-35(28(32)37)25-5-2-18(14-24(25)29)22-16-20(30)17-23(27(22)36)19-6-7-31-26(15-19)34-11-9-33(10-12-34)21-3-4-21/h2,5-8,13-17,21,36H,3-4,9-12H2,1H3
InChIKeyWCUUELVPTJPJBV-UHFFFAOYSA-N
XLogP4.69
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235944
4-[6-Chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 137278710
6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 137278716
6-chloro-1-(3-ethyl-2-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235058
6-chloro-1-(3-cyclopropyl-2-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235086
1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146235144
5-chloro-1-(3-cyclopropyl-4-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235322
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235947
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-prop-1-en-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254360
6-chloro-1-(3-cyclopropyl-4-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254397
1-[4-[3-[3-Chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxamide
CID 166165561
1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166165563

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166165577) is 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C6CC6)CC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is WCUUELVPTJPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-32-8-13-35(28(32)37)25-5-2-18(14-24(25)29)22-16-20(30)17-23(27(22)36)19-6-7-31-26(15-19)34-11-9-33(10-12-34)21-3-4-21/h2,5-8,13-17,21,36H,3-4,9-12H2,1H3.
What are the key properties of 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 520.01 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).