4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one

C25H23Cl2N9O — CID 46234137

IUPAC4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)CCn1cc(-c2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)cn1
InChIInChI=1S/C25H23Cl2N9O/c1-34(2)10-11-35-14-16(12-30-35)15-6-8-17(9-7-15)31-24-29-13-18-22(28)36(25(37)33-23(18)32-24)21-19(26)4-3-5-20(21)27/h3-9,12-14H,10-11,28H2,1-2H3,(H,31,32,33,37)
InChIKeyMSOYCTXGZFVXLU-UHFFFAOYSA-N
MW536.43 g/mol
LogP4.23
Rot. Bonds7

About 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one

4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 46234137) has the molecular formula C25H23Cl2N9O and a molecular weight of 536.43 g/mol. Its IUPAC name is 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID46234137
Molecular FormulaC25H23Cl2N9O
Molecular Weight536.43 g/mol
Exact Mass535.14
IUPAC Name4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESCN(C)CCn1cc(-c2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)cn1
InChIInChI=1S/C25H23Cl2N9O/c1-34(2)10-11-35-14-16(12-30-35)15-6-8-17(9-7-15)31-24-29-13-18-22(28)36(25(37)33-23(18)32-24)21-19(26)4-3-5-20(21)27/h3-9,12-14H,10-11,28H2,1-2H3,(H,31,32,33,37)
InChIKeyMSOYCTXGZFVXLU-UHFFFAOYSA-N
XLogP4.23
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one (CID 46234137) is 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one is CN(C)CCn1cc(-c2ccc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)cc2)cn1.
What is the InChIKey of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is MSOYCTXGZFVXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N9O/c1-34(2)10-11-35-14-16(12-30-35)15-6-8-17(9-7-15)31-24-29-13-18-22(28)36(25(37)33-23(18)32-24)21-19(26)4-3-5-20(21)27/h3-9,12-14H,10-11,28H2,1-2H3,(H,31,32,33,37).
What are the key properties of 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one?
4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 536.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,6-dichlorophenyl)-7-[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]anilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 46234137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).