7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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

C90H101N25O6 — CID 161385163

IUPAC7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)nc1
InChIInChI=1S/C32H36N8O2.C31H34N8O2.C27H31N9O2/c1-22-6-5-7-23(2)29(22)39-21-25-18-34-31(36-30(25)40(32(39)41)28-13-12-27(42-4)19-33-28)35-26-10-8-24(9-11-26)20-38-16-14-37(3)15-17-38;1-21-6-5-7-22(2)28(21)38-20-23-18-33-30(34-24-8-10-25(11-9-24)37-16-14-36(3)15-17-37)35-29(23)39(31(38)40)27-13-12-26(41-4)19-32-27;1-18-7-6-8-19(2)24(18)35-16-20-13-29-26(31-21-14-30-34(17-21)12-11-33(3)4)32-25(20)36(27(35)37)23-10-9-22(38-5)15-28-23/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,34,35,36);5-13,18-19H,14-17,20H2,1-4H3,(H,33,34,35);6-10,13-15,17H,11-12,16H2,1-5H3,(H,29,31,32)
InChIKeyVSFYTZPXUKKUGC-UHFFFAOYSA-N
MW1628.97 g/mol
LogP14.81
Rot. Bonds21

About 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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

7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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 (PubChem CID 161385163) has the molecular formula C90H101N25O6 and a molecular weight of 1628.97 g/mol. Its IUPAC name is 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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.

Molecular Properties

Compound Name7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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
PubChem CID161385163
Molecular FormulaC90H101N25O6
Molecular Weight1628.97 g/mol
Exact Mass1627.84
IUPAC Name7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)nc1
InChIInChI=1S/C32H36N8O2.C31H34N8O2.C27H31N9O2/c1-22-6-5-7-23(2)29(22)39-21-25-18-34-31(36-30(25)40(32(39)41)28-13-12-27(42-4)19-33-28)35-26-10-8-24(9-11-26)20-38-16-14-37(3)15-17-38;1-21-6-5-7-22(2)28(21)38-20-23-18-33-30(34-24-8-10-25(11-9-24)37-16-14-36(3)15-17-37)35-29(23)39(31(38)40)27-13-12-26(41-4)19-32-27;1-18-7-6-8-19(2)24(18)35-16-20-13-29-26(31-21-14-30-34(17-21)12-11-33(3)4)32-25(20)36(27(35)37)23-10-9-22(38-5)15-28-23/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,34,35,36);5-13,18-19H,14-17,20H2,1-4H3,(H,33,34,35);6-10,13-15,17H,11-12,16H2,1-5H3,(H,29,31,32)
InChIKeyVSFYTZPXUKKUGC-UHFFFAOYSA-N
XLogP14.81
TPSA284.46 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.97
LogP ≤ 514.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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 with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-Methoxy-6-[6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridyl]hexahydropyrimidin-2-one
CID 72714759
ethane;N-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide;propane;N-(2-pyrrolidin-1-yl-4-pyridinyl)-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 144187105
N-benzyl-N-[2-(dimethylamino)ethyl]formamide;N-benzylformamide;N-(3-cyanophenyl)formamide;N-(4-cyanophenyl)formamide;N-(2-methoxyphenyl)formamide;N-methyl-N-phenylformamide;N-[(5-methylpyrazin-2-yl)methyl]formamide;N-pyridazin-3-ylformamide;N-pyridazin-4-ylformamide;N-pyridin-2-ylformamide;N-pyridin-3-ylformamide;N-pyridin-4-ylformamide;N-pyrimidin-5-ylformamide;N-[[3-(trifluoromethyl)phenyl]methyl]formamide
CID 160941923
3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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
CID 161161811
1-(2,4-dimethoxyphenyl)-7-[[1-[2-[[2-[1-(2,4-dimethoxyphenyl)-7-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-3-methylphenyl]methyl]oxan-4-yl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162609221
1-[3-[[4-(5-Methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 59198137
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide;N-[2-(3-methoxyphenyl)-6-pyrazol-1-ylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 67052147
4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-(1-phenylpyrazol-4-yl)pyridin-2-amine
CID 73504187
[4-(5-Methoxy-4-piperazin-1-yl-pyrido[3,4-d]pyrimidin-2-yl)-pyridin-2-yl]-(1-piperidin-4-yl-1H-pyrazol-4-yl)-amine
CID 86716729
N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-2,3-dimethylindazol-6-amine
CID 90099105
1,2-Bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]hydrazine
CID 90100085
1,2-Bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-1,2-bis(2-methyl-4-morpholin-4-ylphenyl)hydrazine
CID 90100161

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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?
The IUPAC name of 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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 (CID 161385163) is 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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.
What is the SMILES notation for 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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?
The canonical SMILES for 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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 is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)nc1.
What is the InChIKey of 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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?
The InChIKey is VSFYTZPXUKKUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2.C31H34N8O2.C27H31N9O2/c1-22-6-5-7-23(2)29(22)39-21-25-18-34-31(36-30(25)40(32(39)41)28-13-12-27(42-4)19-33-28)35-26-10-8-24(9-11-26)20-38-16-14-37(3)15-17-38;1-21-6-5-7-22(2)28(21)38-20-23-18-33-30(34-24-8-10-25(11-9-24)37-16-14-36(3)15-17-37)35-29(23)39(31(38)40)27-13-12-26(41-4)19-32-27;1-18-7-6-8-19(2)24(18)35-16-20-13-29-26(31-21-14-30-34(17-21)12-11-33(3)4)32-25(20)36(27(35)37)23-10-9-22(38-5)15-28-23/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,34,35,36);5-13,18-19H,14-17,20H2,1-4H3,(H,33,34,35);6-10,13-15,17H,11-12,16H2,1-5H3,(H,29,31,32).
What are the key properties of 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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?
7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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 has a molecular weight of 1628.97 g/mol, XLogP of 14.81, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-3-(2,6-dimethylphenyl)-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)anilino]-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 is sourced from PubChem (CID 161385163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).