1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H37ClFN7O3 — CID 138462439

IUPAC1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H37ClFN7O3/c1-8-24(43)39-13-19(7)40(14-18(39)6)30-20-12-21(33)28(25-22(34)10-9-11-23(25)42)37-31(20)41(32(44)38-30)29-26(16(2)3)35-15-36-27(29)17(4)5/h8-12,15-19,32,42,44H,1,13-14H2,2-7H3/t18-,19+,32?/m1/s1
InChIKeyQYEKYIPTSTWUSO-JWOVYXIOSA-N
MW622.15 g/mol
LogP5.56
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 138462439) has the molecular formula C32H37ClFN7O3 and a molecular weight of 622.15 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID138462439
Molecular FormulaC32H37ClFN7O3
Molecular Weight622.15 g/mol
Exact Mass621.26
IUPAC Name1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)C[C@H]1C
InChIInChI=1S/C32H37ClFN7O3/c1-8-24(43)39-13-19(7)40(14-18(39)6)30-20-12-21(33)28(25-22(34)10-9-11-23(25)42)37-31(20)41(32(44)38-30)29-26(16(2)3)35-15-36-27(29)17(4)5/h8-12,15-19,32,42,44H,1,13-14H2,2-7H3/t18-,19+,32?/m1/s1
InChIKeyQYEKYIPTSTWUSO-JWOVYXIOSA-N
XLogP5.56
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 55.56
H-Bond Donors ≤ 52
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 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 138462439) is 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NC(O)N(c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc32)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QYEKYIPTSTWUSO-JWOVYXIOSA-N. The full InChI is InChI=1S/C32H37ClFN7O3/c1-8-24(43)39-13-19(7)40(14-18(39)6)30-20-12-21(33)28(25-22(34)10-9-11-23(25)42)37-31(20)41(32(44)38-30)29-26(16(2)3)35-15-36-27(29)17(4)5/h8-12,15-19,32,42,44H,1,13-14H2,2-7H3/t18-,19+,32?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 622.15 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138462439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).