3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C22H20F2N8O — CID 163652331

IUPAC3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N(C)C(=O)N(c1cc(Nc3nc4cc(F)c(F)cc4[nH]3)ccc1C)C2
InChIInChI=1S/C22H20F2N8O/c1-11-4-5-13(27-21-28-16-7-14(23)15(24)8-17(16)29-21)6-18(11)32-10-12-9-26-20(25-2)30-19(12)31(3)22(32)33/h4-9H,10H2,1-3H3,(H,25,26,30)(H2,27,28,29)
InChIKeyINGITYVRKZYVFC-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.30
Rot. Bonds4

About 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 163652331) has the molecular formula C22H20F2N8O and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID163652331
Molecular FormulaC22H20F2N8O
Molecular Weight450.45 g/mol
Exact Mass450.17
IUPAC Name3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N(C)C(=O)N(c1cc(Nc3nc4cc(F)c(F)cc4[nH]3)ccc1C)C2
InChIInChI=1S/C22H20F2N8O/c1-11-4-5-13(27-21-28-16-7-14(23)15(24)8-17(16)29-21)6-18(11)32-10-12-9-26-20(25-2)30-19(12)31(3)22(32)33/h4-9H,10H2,1-3H3,(H,25,26,30)(H2,27,28,29)
InChIKeyINGITYVRKZYVFC-UHFFFAOYSA-N
XLogP4.30
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 163652331) is 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CNc1ncc2c(n1)N(C)C(=O)N(c1cc(Nc3nc4cc(F)c(F)cc4[nH]3)ccc1C)C2.
What is the InChIKey of 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is INGITYVRKZYVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O/c1-11-4-5-13(27-21-28-16-7-14(23)15(24)8-17(16)29-21)6-18(11)32-10-12-9-26-20(25-2)30-19(12)31(3)22(32)33/h4-9H,10H2,1-3H3,(H,25,26,30)(H2,27,28,29).
What are the key properties of 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 450.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]-2-methylphenyl]-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163652331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).