1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C134H154N30O13 — CID 165042474

IUPAC1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3C)C4)c(OC)c2)CC1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C35H41N7O4.C34H40N8O3.C33H37N7O3.C32H36N8O3/c1-7-39-15-17-40(18-16-39)26-11-13-28(30(19-26)45-5)37-34-36-21-25-22-41(32-23(2)9-8-10-24(32)3)35(43)42(33(25)38-34)29-14-12-27(44-4)20-31(29)46-6;1-22(2)45-29-18-26(40-16-14-39(5)15-17-40)10-12-28(29)37-33-36-19-25-21-41(31-23(3)8-7-9-24(31)4)34(43)42(32(25)38-33)30-13-11-27(44-6)20-35-30;1-21-7-6-8-22(2)30(21)39-20-25-18-35-32(37-31(25)40(33(39)41)29-12-10-26(42-4)19-34-29)36-27-11-9-24(17-28(27)43-5)23-13-15-38(3)16-14-23;1-21-7-6-8-22(2)29(21)39-20-23-18-34-31(36-30(23)40(32(39)41)28-12-10-25(42-4)19-33-28)35-26-11-9-24(17-27(26)43-5)38-15-13-37(3)14-16-38/h8-14,19-21H,7,15-18,22H2,1-6H3,(H,36,37,38);7-13,18-20,22H,14-17,21H2,1-6H3,(H,36,37,38);6-12,17-19,23H,13-16,20H2,1-5H3,(H,35,36,37);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36)
InChIKeyOIRVFONKRNAXAS-UHFFFAOYSA-N
MW2392.90 g/mol
LogP23.96
Rot. Bonds31

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165042474) has the molecular formula C134H154N30O13 and a molecular weight of 2392.90 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID165042474
Molecular FormulaC134H154N30O13
Molecular Weight2392.90 g/mol
Exact Mass2391.23
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3C)C4)c(OC)c2)CC1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C35H41N7O4.C34H40N8O3.C33H37N7O3.C32H36N8O3/c1-7-39-15-17-40(18-16-39)26-11-13-28(30(19-26)45-5)37-34-36-21-25-22-41(32-23(2)9-8-10-24(32)3)35(43)42(33(25)38-34)29-14-12-27(44-4)20-31(29)46-6;1-22(2)45-29-18-26(40-16-14-39(5)15-17-40)10-12-28(29)37-33-36-19-25-21-41(31-23(3)8-7-9-24(31)4)34(43)42(32(25)38-33)30-13-11-27(44-6)20-35-30;1-21-7-6-8-22(2)30(21)39-20-25-18-35-32(37-31(25)40(33(39)41)29-12-10-26(42-4)19-34-29)36-27-11-9-24(17-28(27)43-5)23-13-15-38(3)16-14-23;1-21-7-6-8-22(2)29(21)39-20-23-18-34-31(36-30(23)40(32(39)41)28-12-10-25(42-4)19-33-28)35-26-11-9-24(17-27(26)43-5)38-15-13-37(3)14-16-38/h8-14,19-21H,7,15-18,22H2,1-6H3,(H,36,37,38);7-13,18-20,22H,14-17,21H2,1-6H3,(H,36,37,38);6-12,17-19,23H,13-16,20H2,1-5H3,(H,35,36,37);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36)
InChIKeyOIRVFONKRNAXAS-UHFFFAOYSA-N
XLogP23.96
TPSA389.86 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.90
LogP ≤ 523.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 160974739
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 160589801
7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155054939
3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 146671852
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-yloxyphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 159062361
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 158602593
7-(4-amino-2-methoxyanilino)-1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-piperidin-1-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine
CID 161147097
3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 168801403
3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155055142
3-(2-chloro-6-methylphenyl)-7-[[2-ethyl-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 158311992
3-(1,4-dimethylpyrrolidin-3-yl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 168801439
3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438760

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165042474) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3ccc(OC)cc3OC)C(=O)N(c3c(C)cccc3C)C4)c(OC)c2)CC1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC(C)C)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is OIRVFONKRNAXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4.C34H40N8O3.C33H37N7O3.C32H36N8O3/c1-7-39-15-17-40(18-16-39)26-11-13-28(30(19-26)45-5)37-34-36-21-25-22-41(32-23(2)9-8-10-24(32)3)35(43)42(33(25)38-34)29-14-12-27(44-4)20-31(29)46-6;1-22(2)45-29-18-26(40-16-14-39(5)15-17-40)10-12-28(29)37-33-36-19-25-21-41(31-23(3)8-7-9-24(31)4)34(43)42(32(25)38-33)30-13-11-27(44-6)20-35-30;1-21-7-6-8-22(2)30(21)39-20-25-18-35-32(37-31(25)40(33(39)41)29-12-10-26(42-4)19-34-29)36-27-11-9-24(17-28(27)43-5)23-13-15-38(3)16-14-23;1-21-7-6-8-22(2)29(21)39-20-23-18-34-31(36-30(23)40(32(39)41)28-12-10-25(42-4)19-33-28)35-26-11-9-24(17-27(26)43-5)38-15-13-37(3)14-16-38/h8-14,19-21H,7,15-18,22H2,1-6H3,(H,36,37,38);7-13,18-20,22H,14-17,21H2,1-6H3,(H,36,37,38);6-12,17-19,23H,13-16,20H2,1-5H3,(H,35,36,37);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2392.90 g/mol, XLogP of 23.96, 31 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165042474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).