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

C35H41ClFN7O4S — CID 153292801

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(S(=O)(=O)CCC)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H41ClFN7O4S/c1-9-15-49(47,48)34-39-28(19(3)4)31(29(40-34)20(5)6)44-33-24(16-25(36)30(38-33)23-13-11-12-14-26(23)37)32(41-35(44)46)43-18-21(7)42(17-22(43)8)27(45)10-2/h10-14,16,19-22H,2,9,15,17-18H2,1,3-8H3/t21-,22+/m1/s1
InChIKeyDTQQOXZZULLZSZ-YADHBBJMSA-N
MW710.28 g/mol
LogP6.07
Rot. Bonds9

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292801) has the molecular formula C35H41ClFN7O4S and a molecular weight of 710.28 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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292801
Molecular FormulaC35H41ClFN7O4S
Molecular Weight710.28 g/mol
Exact Mass709.26
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(S(=O)(=O)CCC)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H41ClFN7O4S/c1-9-15-49(47,48)34-39-28(19(3)4)31(29(40-34)20(5)6)44-33-24(16-25(36)30(38-33)23-13-11-12-14-26(23)37)32(41-35(44)46)43-18-21(7)42(17-22(43)8)27(45)10-2/h10-14,16,19-22H,2,9,15,17-18H2,1,3-8H3/t21-,22+/m1/s1
InChIKeyDTQQOXZZULLZSZ-YADHBBJMSA-N
XLogP6.07
TPSA131.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.28
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542366
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542385
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542386
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542388
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(2-chloro-4-isopropyl-6-methylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2(1H)-one, Single Isomer
CID 146845008
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluorophenyl)-1-(4-isopropyl-6-methylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 146981543
6-Chloro-1-[4-(dimethylamino)-2-isopropyl-3-pyridyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)pyrido [2,3-d]pyrimidin-2-one
CID 148509701
6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)-1-[2-isopropyl-4-methyl-6-(pyrrolidin-1-ylmethyl)-3-pyridyl]pyrido[2,3-d]pyrimidin-2-one
CID 148925481
6-Chloro-1-[2-(dimethylamino)-4,6-diisopropyl-pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)pyrido [2,3-d]pyrimidin-2-one
CID 150353855
(M)-4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-7-(2-fluoro-6-(methylsulfinyl)phenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 150838679
4-[6-Chloro-1-(4,6-diisopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-2-oxo-pyrido[2,3-d]pyrimidin-7-yl]-3-fluoro-benzonitrile
CID 151225442
1-[2-(Azetidin-1-yl)-4,6-diisopropyl-pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(2-fluorophenyl)pyrido [2,3-d]pyrimidin-2-one
CID 151714248

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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292801) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(S(=O)(=O)CCC)nc3C(C)C)c3nc(-c4ccccc4F)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is DTQQOXZZULLZSZ-YADHBBJMSA-N. The full InChI is InChI=1S/C35H41ClFN7O4S/c1-9-15-49(47,48)34-39-28(19(3)4)31(29(40-34)20(5)6)44-33-24(16-25(36)30(38-33)23-13-11-12-14-26(23)37)32(41-35(44)46)43-18-21(7)42(17-22(43)8)27(45)10-2/h10-14,16,19-22H,2,9,15,17-18H2,1,3-8H3/t21-,22+/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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 710.28 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).