3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C29H33N7O2 — CID 162428863

IUPAC3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCC1CC(C)(O)C1.Cc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1
InChIInChI=1S/C22H19N7O.C7H14O/c1-13-8-15(28-22-21-18(24-11-25-22)10-23-14(2)27-21)4-7-20(13)30-16-5-6-19-17(9-16)26-12-29(19)3;1-3-6-4-7(2,8)5-6/h4-12H,1-3H3,(H,24,25,28);6,8H,3-5H2,1-2H3
InChIKeyPUBDMGXVOIRWCH-UHFFFAOYSA-N
MW511.63 g/mol
LogP6.02
Rot. Bonds5

About 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 162428863) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID162428863
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC Name3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCC1CC(C)(O)C1.Cc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1
InChIInChI=1S/C22H19N7O.C7H14O/c1-13-8-15(28-22-21-18(24-11-25-22)10-23-14(2)27-21)4-7-20(13)30-16-5-6-19-17(9-16)26-12-29(19)3;1-3-6-4-7(2,8)5-6/h4-12H,1-3H3,(H,24,25,28);6,8H,3-5H2,1-2H3
InChIKeyPUBDMGXVOIRWCH-UHFFFAOYSA-N
XLogP6.02
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
CID 166927670
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-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
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
(1R,4R,5R)-2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azabicyclo[2.2.1]heptan-5-ol
CID 167318825
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
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
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
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 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) is 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is CCC1CC(C)(O)C1.Cc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2n1.
What is the InChIKey of 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is PUBDMGXVOIRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O.C7H14O/c1-13-8-15(28-22-21-18(24-11-25-22)10-23-14(2)27-21)4-7-20(13)30-16-5-6-19-17(9-16)26-12-29(19)3;1-3-6-4-7(2,8)5-6/h4-12H,1-3H3,(H,24,25,28);6,8H,3-5H2,1-2H3.
What are the key properties of 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 511.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methylcyclobutan-1-ol;6-methyl-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162428863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).