6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one

C21H19ClFN5O3 — CID 146235099

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C21H19ClFN5O3/c1-3-16(30)27-7-8-28(11(2)10-27)20-12-9-13(22)18(24-19(12)25-21(31)26-20)17-14(23)5-4-6-15(17)29/h3-6,9,11,29H,1,7-8,10H2,2H3,(H,24,25,26,31)/t11-/m0/s1
InChIKeyHHDVFYGXFUBJPW-NSHDSACASA-N
MW443.87 g/mol
LogP2.71
Rot. Bonds3

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235099) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235099
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C21H19ClFN5O3/c1-3-16(30)27-7-8-28(11(2)10-27)20-12-9-13(22)18(24-19(12)25-21(31)26-20)17-14(23)5-4-6-15(17)29/h3-6,9,11,29H,1,7-8,10H2,2H3,(H,24,25,26,31)/t11-/m0/s1
InChIKeyHHDVFYGXFUBJPW-NSHDSACASA-N
XLogP2.71
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one (CID 146235099) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)[nH]c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HHDVFYGXFUBJPW-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c1-3-16(30)27-7-8-28(11(2)10-27)20-12-9-13(22)18(24-19(12)25-21(31)26-20)17-14(23)5-4-6-15(17)29/h3-6,9,11,29H,1,7-8,10H2,2H3,(H,24,25,26,31)/t11-/m0/s1.
What are the key properties of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 443.87 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).