N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine

C23H21N7OS — CID 167318784

IUPACN-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(SC)nc45)cc3C)ccc21
InChIInChI=1S/C23H21N7OS/c1-4-30-13-27-17-10-16(6-7-19(17)30)31-20-8-5-15(9-14(20)2)28-22-21-18(25-12-26-22)11-24-23(29-21)32-3/h5-13H,4H2,1-3H3,(H,25,26,28)
InChIKeySZQBWVHACOOEEM-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.36
Rot. Bonds6

About N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine

N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318784) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318784
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC NameN-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(SC)nc45)cc3C)ccc21
InChIInChI=1S/C23H21N7OS/c1-4-30-13-27-17-10-16(6-7-19(17)30)31-20-8-5-15(9-14(20)2)28-22-21-18(25-12-26-22)11-24-23(29-21)32-3/h5-13H,4H2,1-3H3,(H,25,26,28)
InChIKeySZQBWVHACOOEEM-UHFFFAOYSA-N
XLogP5.36
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
CID 167318847
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
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
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
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927924
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
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 167269385
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine (CID 167318784) is N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine is CCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(SC)nc45)cc3C)ccc21.
What is the InChIKey of N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is SZQBWVHACOOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-4-30-13-27-17-10-16(6-7-19(17)30)31-20-8-5-15(9-14(20)2)28-22-21-18(25-12-26-22)11-24-23(29-21)32-3/h5-13H,4H2,1-3H3,(H,25,26,28).
What are the key properties of N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine?
N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 443.54 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethylbenzimidazol-5-yl)oxy-3-methylphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).