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

C32H35ClFN7O3 — CID 138461160

IUPAC6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1C
InChIInChI=1S/C32H35ClFN7O3/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/h8-12,15-19,42H,1,13-14H2,2-7H3
InChIKeyYNFRTYXMDXBLOY-UHFFFAOYSA-N
MW620.13 g/mol
LogP5.59
Rot. Bonds6

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138461160) has the molecular formula C32H35ClFN7O3 and a molecular weight of 620.13 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID138461160
Molecular FormulaC32H35ClFN7O3
Molecular Weight620.13 g/mol
Exact Mass619.25
IUPAC Name6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1C
InChIInChI=1S/C32H35ClFN7O3/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/h8-12,15-19,42H,1,13-14H2,2-7H3
InChIKeyYNFRTYXMDXBLOY-UHFFFAOYSA-N
XLogP5.59
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 55.59
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-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 138461160) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1C.
What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is YNFRTYXMDXBLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN7O3/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/h8-12,15-19,42H,1,13-14H2,2-7H3.
What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 620.13 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138461160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).