6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one

C27H26ClFN6O3S — CID 137278713

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H26ClFN6O3S/c1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-17(28)23(21-18(29)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t15-/m0/s1
InChIKeyADPWFVQRWIRGML-HNNXBMFYSA-N
MW569.06 g/mol
LogP4.75
Rot. Bonds5

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 137278713) has the molecular formula C27H26ClFN6O3S and a molecular weight of 569.06 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID137278713
Molecular FormulaC27H26ClFN6O3S
Molecular Weight569.06 g/mol
Exact Mass568.15
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C27H26ClFN6O3S/c1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-17(28)23(21-18(29)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t15-/m0/s1
InChIKeyADPWFVQRWIRGML-HNNXBMFYSA-N
XLogP4.75
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 137278713) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ADPWFVQRWIRGML-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3S/c1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-17(28)23(21-18(29)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t15-/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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 569.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 137278713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).