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

C33H37ClFN7O3 — CID 138462384

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cc(C)cc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H37ClFN7O3/c1-9-25(44)40-13-20(8)41(14-19(40)7)31-21-12-22(34)29(26-23(35)10-18(6)11-24(26)43)38-32(21)42(33(45)39-31)30-27(16(2)3)36-15-37-28(30)17(4)5/h9-12,15-17,19-20,43H,1,13-14H2,2-8H3/t19-,20+/m1/s1
InChIKeyPMVNMVOERJVZAE-UXHICEINSA-N
MW634.16 g/mol
LogP5.90
Rot. Bonds6

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138462384) has the molecular formula C33H37ClFN7O3 and a molecular weight of 634.16 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID138462384
Molecular FormulaC33H37ClFN7O3
Molecular Weight634.16 g/mol
Exact Mass633.26
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cc(C)cc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H37ClFN7O3/c1-9-25(44)40-13-20(8)41(14-19(40)7)31-21-12-22(34)29(26-23(35)10-18(6)11-24(26)43)38-32(21)42(33(45)39-31)30-27(16(2)3)36-15-37-28(30)17(4)5/h9-12,15-17,19-20,43H,1,13-14H2,2-8H3/t19-,20+/m1/s1
InChIKeyPMVNMVOERJVZAE-UXHICEINSA-N
XLogP5.90
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.16
LogP ≤ 55.90
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-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 138462384) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(O)cc(C)cc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is PMVNMVOERJVZAE-UXHICEINSA-N. The full InChI is InChI=1S/C33H37ClFN7O3/c1-9-25(44)40-13-20(8)41(14-19(40)7)31-21-12-22(34)29(26-23(35)10-18(6)11-24(26)43)38-32(21)42(33(45)39-31)30-27(16(2)3)36-15-37-28(30)17(4)5/h9-12,15-17,19-20,43H,1,13-14H2,2-8H3/t19-,20+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 634.16 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxy-4-methylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138462384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).