6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C90H96Cl3F4N17O8 — CID 158528169

IUPAC6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c2C=C(Cl)C(=O)C3)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)ccc4Cl)c(F)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C
InChIInChI=1S/C32H32ClF3N6O2.C32H34ClFN6O3.C26H30ClN5O3/c1-7-25(43)40-15-20(6)41(16-19(40)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32(34,35)36)38-30(22)42(31(44)39-29)28-18(4)12-13-37-26(28)17(2)3;1-8-26(41)38-15-20(6)39(16-19(38)5)30-23-14-25(34)28(22-13-21(43-7)9-10-24(22)33)36-31(23)40(32(42)37-30)29-18(4)11-12-35-27(29)17(2)3;1-7-22(34)30-12-17(6)31(13-16(30)5)25-18-10-19(27)21(33)11-20(18)32(26(35)29-25)24-15(4)8-9-28-23(24)14(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3;8-14,17,19-20H,1,15-16H2,2-7H3;7-10,14,16-17H,1,11-13H2,2-6H3
InChIKeyHNAQJKAMKQHLSL-UHFFFAOYSA-N
MW1726.22 g/mol
LogP15.62
Rot. Bonds15

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 158528169) has the molecular formula C90H96Cl3F4N17O8 and a molecular weight of 1726.22 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID158528169
Molecular FormulaC90H96Cl3F4N17O8
Molecular Weight1726.22 g/mol
Exact Mass1723.66
IUPAC Name6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c2C=C(Cl)C(=O)C3)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)ccc4Cl)c(F)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C
InChIInChI=1S/C32H32ClF3N6O2.C32H34ClFN6O3.C26H30ClN5O3/c1-7-25(43)40-15-20(6)41(16-19(40)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32(34,35)36)38-30(22)42(31(44)39-29)28-18(4)12-13-37-26(28)17(2)3;1-8-26(41)38-15-20(6)39(16-19(38)5)30-23-14-25(34)28(22-13-21(43-7)9-10-24(22)33)36-31(23)40(32(42)37-30)29-18(4)11-12-35-27(29)17(2)3;1-7-22(34)30-12-17(6)31(13-16(30)5)25-18-10-19(27)21(33)11-20(18)32(26(35)29-25)24-15(4)8-9-28-23(24)14(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3;8-14,17,19-20H,1,15-16H2,2-7H3;7-10,14,16-17H,1,11-13H2,2-6H3
InChIKeyHNAQJKAMKQHLSL-UHFFFAOYSA-N
XLogP15.62
TPSA266.07 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.22
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

20-chloro-10,10,17-trifluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-12-oxa-1,4,24,27-tetrazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosa-2(7),3,5,13(18),14,16,19,21,23,26-decaen-25-one
CID 164613004
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-[2-fluoro-5-(trifluoromethoxy) phenyl]-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292714
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292795
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-7-(3-fluoro-2-methoxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)pyrido [2,3-d]pyrimidin-2-one
CID 153292810
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-(3-methoxy-1-naphthyl)pyrido [2,3-d]pyrimidin-2-one
CID 153292882
N-[5-[2-[2-[2-[4-chloro-3-[5-[(5-fluoro-4-methylpyridine-3-carbonyl)amino]pyrazin-2-yl]phenoxy]cyclopropyl]ethyl]-5-[2-[2-[4-cyclopropyloxy-2-[5-[(4-methylpyridine-3-carbonyl)amino]pyrazin-2-yl]phenyl]ethyl]cyclopropyl]oxyphenyl]pyrazin-2-yl]-5-fluoro-4-methylpyridine-3-carboxamide
CID 123620436
6-chloro-7-(2-fluoro-5-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235048
6-chloro-7-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146236024
1-[(3S)-4-[6-chloro-7-(2-fluoro-5-methoxyphenyl)-2-hydroxy-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146254398
6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254414
6-chloro-4-[(2S)-4-[(Z)-5-[4-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-1H-pyrrol-3-yl]hex-2-enoyl]-2-methylpiperazin-1-yl]-7-(2-fluoro-5-methoxyphenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254558
6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254560

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 158528169) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c2C=C(Cl)C(=O)C3)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)ccc4Cl)c(F)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C.
What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HNAQJKAMKQHLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N6O2.C32H34ClFN6O3.C26H30ClN5O3/c1-7-25(43)40-15-20(6)41(16-19(40)5)29-22-14-24(33)27(21-10-8-9-11-23(21)32(34,35)36)38-30(22)42(31(44)39-29)28-18(4)12-13-37-26(28)17(2)3;1-8-26(41)38-15-20(6)39(16-19(38)5)30-23-14-25(34)28(22-13-21(43-7)9-10-24(22)33)36-31(23)40(32(42)37-30)29-18(4)11-12-35-27(29)17(2)3;1-7-22(34)30-12-17(6)31(13-16(30)5)25-18-10-19(27)21(33)11-20(18)32(26(35)29-25)24-15(4)8-9-28-23(24)14(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3;8-14,17,19-20H,1,15-16H2,2-7H3;7-10,14,16-17H,1,11-13H2,2-6H3.
What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1726.22 g/mol, XLogP of 15.62, 15 rotatable bonds, 0 hydrogen bond donors, and 22 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-methyl-2-propan-2-yl-3-pyridinyl)-8H-quinazoline-2,7-dione;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one;7-(2-chloro-5-methoxyphenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158528169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).