1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C103H112F6N20O10 — CID 158331750

IUPAC1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1
InChIInChI=1S/C35H38F3N7O3.C34H35F3N6O4.C34H39N7O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43;1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-23-7-6-8-24(2)31(23)40-22-26-20-35-33(36-27-11-9-25(10-12-27)21-39-17-15-38(3)16-18-39)37-32(26)41(34(40)42)29-14-13-28(43-4)19-30(29)44-5/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41);5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);6-14,19-20H,15-18,21-22H2,1-5H3,(H,35,36,37)
InChIKeyGQCDTMVPFULKFR-UHFFFAOYSA-N
MW1904.15 g/mol
LogP19.76
Rot. Bonds24

About 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158331750) has the molecular formula C103H112F6N20O10 and a molecular weight of 1904.15 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID158331750
Molecular FormulaC103H112F6N20O10
Molecular Weight1904.15 g/mol
Exact Mass1902.88
IUPAC Name1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1
InChIInChI=1S/C35H38F3N7O3.C34H35F3N6O4.C34H39N7O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43;1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-23-7-6-8-24(2)31(23)40-22-26-20-35-33(36-27-11-9-25(10-12-27)21-39-17-15-38(3)16-18-39)37-32(26)41(34(40)42)29-14-13-28(43-4)19-30(29)44-5/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41);5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);6-14,19-20H,15-18,21-22H2,1-5H3,(H,35,36,37)
InChIKeyGQCDTMVPFULKFR-UHFFFAOYSA-N
XLogP19.76
TPSA264.89 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.15
LogP ≤ 519.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158331750) is 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-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-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCN(C)CC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is GQCDTMVPFULKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O3.C34H35F3N6O4.C34H39N7O3/c1-22-7-6-8-23(2)31(22)44-21-25-19-39-33(41-32(25)45(34(44)46)29-10-9-28(47-4)18-30(29)48-5)40-27-16-24(15-26(17-27)35(36,37)38)20-43-13-11-42(3)12-14-43;1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41;1-23-7-6-8-24(2)31(23)40-22-26-20-35-33(36-27-11-9-25(10-12-27)21-39-17-15-38(3)16-18-39)37-32(26)41(34(40)42)29-14-13-28(43-4)19-30(29)44-5/h6-10,15-19H,11-14,20-21H2,1-5H3,(H,39,40,41);5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40);6-14,19-20H,15-18,21-22H2,1-5H3,(H,35,36,37).
What are the key properties of 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1904.15 g/mol, XLogP of 19.76, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-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-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158331750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).