6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C23H19F3N8O — CID 166927721

IUPAC6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(NCC(F)F)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
InChIInChI=1S/C23H19F3N8O/c1-12-5-13(3-4-18(12)35-14-6-15(24)21-16(7-14)31-11-34(21)2)32-22-20-17(29-10-30-22)8-27-23(33-20)28-9-19(25)26/h3-8,10-11,19H,9H2,1-2H3,(H,27,28,33)(H,29,30,32)
InChIKeyVTLSFVCSTQRMCK-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.97
Rot. Bonds7

About 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 166927721) has the molecular formula C23H19F3N8O and a molecular weight of 480.45 g/mol. Its IUPAC name is 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID166927721
Molecular FormulaC23H19F3N8O
Molecular Weight480.45 g/mol
Exact Mass480.16
IUPAC Name6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(NCC(F)F)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C
InChIInChI=1S/C23H19F3N8O/c1-12-5-13(3-4-18(12)35-14-6-15(24)21-16(7-14)31-11-34(21)2)32-22-20-17(29-10-30-22)8-27-23(33-20)28-9-19(25)26/h3-8,10-11,19H,9H2,1-2H3,(H,27,28,33)(H,29,30,32)
InChIKeyVTLSFVCSTQRMCK-UHFFFAOYSA-N
XLogP4.97
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

1-[[4-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylanilino]pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol
CID 166927966
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
N-[3-methyl-4-(3-methylimidazo[4,5-b]pyridin-6-yl)oxyphenyl]-6-methylsulfinylpyrimido[5,4-d]pyrimidin-4-amine
CID 158530798
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
6-N-[(3S,4R)-3-fluoropiperidin-4-yl]-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318571
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 162428863
N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
CID 167318784

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 166927721) is 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(NCC(F)F)nc23)ccc1Oc1cc(F)c2c(c1)ncn2C.
What is the InChIKey of 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is VTLSFVCSTQRMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8O/c1-12-5-13(3-4-18(12)35-14-6-15(24)21-16(7-14)31-11-34(21)2)32-22-20-17(29-10-30-22)8-27-23(33-20)28-9-19(25)26/h3-8,10-11,19H,9H2,1-2H3,(H,27,28,33)(H,29,30,32).
What are the key properties of 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 480.45 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,2-difluoroethyl)-4-N-[4-(7-fluoro-1-methylbenzimidazol-5-yl)oxy-3-methylphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166927721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).