2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol

C27H26N8O2 — CID 166927670

IUPAC2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
SMILESCc1cc(Nc2ncnc3cnc(N4CC5(CC(O)C5)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H26N8O2/c1-16-7-17(3-6-23(16)37-19-4-5-22-20(8-19)31-15-34(22)2)32-25-24-21(29-14-30-25)11-28-26(33-24)35-12-27(13-35)9-18(36)10-27/h3-8,11,14-15,18,36H,9-10,12-13H2,1-2H3,(H,29,30,32)
InChIKeyPHHSCGQMDFOMLC-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol

2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 166927670) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
PubChem CID166927670
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol
SMILESCc1cc(Nc2ncnc3cnc(N4CC5(CC(O)C5)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C27H26N8O2/c1-16-7-17(3-6-23(16)37-19-4-5-22-20(8-19)31-15-34(22)2)32-25-24-21(29-14-30-25)11-28-26(33-24)35-12-27(13-35)9-18(36)10-27/h3-8,11,14-15,18,36H,9-10,12-13H2,1-2H3,(H,29,30,32)
InChIKeyPHHSCGQMDFOMLC-UHFFFAOYSA-N
XLogP4.11
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
(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
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
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
(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
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
(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
2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
CID 167318902
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559
6-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318760
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 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol?
The IUPAC name of 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) is 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol?
The canonical SMILES for 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol is Cc1cc(Nc2ncnc3cnc(N4CC5(CC(O)C5)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol?
The InChIKey is PHHSCGQMDFOMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-16-7-17(3-6-23(16)37-19-4-5-22-20(8-19)31-15-34(22)2)32-25-24-21(29-14-30-25)11-28-26(33-24)35-12-27(13-35)9-18(36)10-27/h3-8,11,14-15,18,36H,9-10,12-13H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol?
2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 494.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 166927670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).