N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine

C23H21N7O2S — CID 169133534

IUPACN-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(S(C)(=O)=O)nc23)ccc1Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C23H21N7O2S/c1-14-8-17(6-5-16(14)9-15-4-7-20-18(10-15)27-13-30(20)2)28-22-21-19(25-12-26-22)11-24-23(29-21)33(3,31)32/h4-8,10-13H,9H2,1-3H3,(H,25,26,28)
InChIKeyQAVCCHWPFPFHAP-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.35
Rot. Bonds5

About N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine

N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 169133534) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID169133534
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC NameN-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(S(C)(=O)=O)nc23)ccc1Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C23H21N7O2S/c1-14-8-17(6-5-16(14)9-15-4-7-20-18(10-15)27-13-30(20)2)28-22-21-19(25-12-26-22)11-24-23(29-21)33(3,31)32/h4-8,10-13H,9H2,1-3H3,(H,25,26,28)
InChIKeyQAVCCHWPFPFHAP-UHFFFAOYSA-N
XLogP3.35
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 169133305
1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133180
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
N-(3-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709302
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-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
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-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine
CID 19709102
N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709311
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
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927906

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (CID 169133534) is N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(S(C)(=O)=O)nc23)ccc1Cc1ccc2c(c1)ncn2C.
What is the InChIKey of N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is QAVCCHWPFPFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-14-8-17(6-5-16(14)9-15-4-7-20-18(10-15)27-13-30(20)2)28-22-21-19(25-12-26-22)11-24-23(29-21)33(3,31)32/h4-8,10-13H,9H2,1-3H3,(H,25,26,28).
What are the key properties of N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 459.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 169133534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).