5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H31N7O4S — CID 154963821

IUPAC5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(NCc4ccc(OC)cc4OC)nc(SC)nc32)cc1
InChIInChI=1S/C31H31N7O4S/c1-36-17-20-14-22(9-13-26(20)35-36)37-18-25-28(32-16-19-6-10-24(41-3)15-27(19)42-4)33-30(43-5)34-29(25)38(31(37)39)21-7-11-23(40-2)12-8-21/h6-15,17H,16,18H2,1-5H3,(H,32,33,34)/i2D3
InChIKeyUIQRUDXAGRWULS-BMSJAHLVSA-N
MW600.72 g/mol
LogP6.00
Rot. Bonds10

About 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 154963821) has the molecular formula C31H31N7O4S and a molecular weight of 600.72 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID154963821
Molecular FormulaC31H31N7O4S
Molecular Weight600.72 g/mol
Exact Mass600.23
IUPAC Name5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(NCc4ccc(OC)cc4OC)nc(SC)nc32)cc1
InChIInChI=1S/C31H31N7O4S/c1-36-17-20-14-22(9-13-26(20)35-36)37-18-25-28(32-16-19-6-10-24(41-3)15-27(19)42-4)33-30(43-5)34-29(25)38(31(37)39)21-7-11-23(40-2)12-8-21/h6-15,17H,16,18H2,1-5H3,(H,32,33,34)/i2D3
InChIKeyUIQRUDXAGRWULS-BMSJAHLVSA-N
XLogP6.00
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 154963821) is 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is [2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(NCc4ccc(OC)cc4OC)nc(SC)nc32)cc1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is UIQRUDXAGRWULS-BMSJAHLVSA-N. The full InChI is InChI=1S/C31H31N7O4S/c1-36-17-20-14-22(9-13-26(20)35-36)37-18-25-28(32-16-19-6-10-24(41-3)15-27(19)42-4)33-30(43-5)34-29(25)38(31(37)39)21-7-11-23(40-2)12-8-21/h6-15,17H,16,18H2,1-5H3,(H,32,33,34)/i2D3.
What are the key properties of 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?
5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 600.72 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 154963821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).