2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

C97H108F4N24O12 — CID 159320896

IUPAC2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(CC)CC)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1
InChIInChI=1S/C27H32FN7O3.C27H34FN7O3.C22H22FN5O3.C21H20FN5O3/c1-4-22(37)33-12-14-34(15-13-33)25-19-16-17(2)35(24-20(28)6-5-7-21(24)36)26(38)23(19)30-27(31-25)29-18-8-10-32(3)11-9-18;1-5-22(37)33-13-15-34(16-14-33)25-19-17-18(4)35(24-20(28)9-8-10-21(24)36)26(38)23(19)30-27(31-25)29-11-12-32(6-2)7-3;1-4-18(29)26-8-10-27(11-9-26)21-15-12-14(2)28(22(30)19(15)24-13-25-21)20-16(23)6-5-7-17(20)31-3;1-3-17(29)25-7-9-26(10-8-25)20-14-11-13(2)27(21(30)18(14)23-12-24-20)19-15(22)5-4-6-16(19)28/h4-7,16,18,36H,1,8-15H2,2-3H3,(H,29,30,31);5,8-10,17,36H,1,6-7,11-16H2,2-4H3,(H,29,30,31);4-7,12-13H,1,8-11H2,2-3H3;3-6,11-12,28H,1,7-10H2,2H3
InChIKeyLDTCTPAMLVQKRQ-UHFFFAOYSA-N
MW1878.08 g/mol
LogP8.64
Rot. Bonds21

About 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 159320896) has the molecular formula C97H108F4N24O12 and a molecular weight of 1878.08 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID159320896
Molecular FormulaC97H108F4N24O12
Molecular Weight1878.08 g/mol
Exact Mass1876.85
IUPAC Name2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(CC)CC)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1
InChIInChI=1S/C27H32FN7O3.C27H34FN7O3.C22H22FN5O3.C21H20FN5O3/c1-4-22(37)33-12-14-34(15-13-33)25-19-16-17(2)35(24-20(28)6-5-7-21(24)36)26(38)23(19)30-27(31-25)29-18-8-10-32(3)11-9-18;1-5-22(37)33-13-15-34(16-14-33)25-19-17-18(4)35(24-20(28)9-8-10-21(24)36)26(38)23(19)30-27(31-25)29-11-12-32(6-2)7-3;1-4-18(29)26-8-10-27(11-9-26)21-15-12-14(2)28(22(30)19(15)24-13-25-21)20-16(23)6-5-7-17(20)31-3;1-3-17(29)25-7-9-26(10-8-25)20-14-11-13(2)27(21(30)18(14)23-12-24-20)19-15(22)5-4-6-16(19)28/h4-7,16,18,36H,1,8-15H2,2-3H3,(H,29,30,31);5,8-10,17,36H,1,6-7,11-16H2,2-4H3,(H,29,30,31);4-7,12-13H,1,8-11H2,2-3H3;3-6,11-12,28H,1,7-10H2,2H3
InChIKeyLDTCTPAMLVQKRQ-UHFFFAOYSA-N
XLogP8.64
TPSA385.78 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001878.08
LogP ≤ 58.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one with MolForge

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Related Compounds

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)
CID 163881962
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
7-(2-hydroxynaphthalen-1-yl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 157072301
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile
CID 158127926
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 159339570
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145329387
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (CID 159320896) is 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCN(CC)CC)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.
What is the InChIKey of 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is LDTCTPAMLVQKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3.C27H34FN7O3.C22H22FN5O3.C21H20FN5O3/c1-4-22(37)33-12-14-34(15-13-33)25-19-16-17(2)35(24-20(28)6-5-7-21(24)36)26(38)23(19)30-27(31-25)29-18-8-10-32(3)11-9-18;1-5-22(37)33-13-15-34(16-14-33)25-19-17-18(4)35(24-20(28)9-8-10-21(24)36)26(38)23(19)30-27(31-25)29-11-12-32(6-2)7-3;1-4-18(29)26-8-10-27(11-9-26)21-15-12-14(2)28(22(30)19(15)24-13-25-21)20-16(23)6-5-7-17(20)31-3;1-3-17(29)25-7-9-26(10-8-25)20-14-11-13(2)27(21(30)18(14)23-12-24-20)19-15(22)5-4-6-16(19)28/h4-7,16,18,36H,1,8-15H2,2-3H3,(H,29,30,31);5,8-10,17,36H,1,6-7,11-16H2,2-4H3,(H,29,30,31);4-7,12-13H,1,8-11H2,2-3H3;3-6,11-12,28H,1,7-10H2,2H3.
What are the key properties of 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?
2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 1878.08 g/mol, XLogP of 8.64, 21 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylamino]-7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpiperidin-4-yl)amino]-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 159320896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).