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

C25H23FN8O2 — CID 174225281

IUPAC1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3cnc(N4CCC(O)C4)nc23)c1F
InChIInChI=1S/C25H23FN8O2/c1-14-21(36-16-3-5-20-18(9-16)30-13-33(20)2)6-4-17(22(14)26)31-24-23-19(28-12-29-24)10-27-25(32-23)34-8-7-15(35)11-34/h3-6,9-10,12-13,15,35H,7-8,11H2,1-2H3,(H,28,29,31)
InChIKeyOMJJNRIGVWNGDN-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.86
Rot. Bonds5

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

1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 174225281) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID174225281
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3cnc(N4CCC(O)C4)nc23)c1F
InChIInChI=1S/C25H23FN8O2/c1-14-21(36-16-3-5-20-18(9-16)30-13-33(20)2)6-4-17(22(14)26)31-24-23-19(28-12-29-24)10-27-25(32-23)34-8-7-15(35)11-34/h3-6,9-10,12-13,15,35H,7-8,11H2,1-2H3,(H,28,29,31)
InChIKeyOMJJNRIGVWNGDN-UHFFFAOYSA-N
XLogP3.86
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
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
(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
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318643
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
6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
tert-butyl (2S)-2-cyclopropyl-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166543942
1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 162428845
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 174225281) is 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is Cc1c(Oc2ccc3c(c2)ncn3C)ccc(Nc2ncnc3cnc(N4CCC(O)C4)nc23)c1F.
What is the InChIKey of 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is OMJJNRIGVWNGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-14-21(36-16-3-5-20-18(9-16)30-13-33(20)2)6-4-17(22(14)26)31-24-23-19(28-12-29-24)10-27-25(32-23)34-8-7-15(35)11-34/h3-6,9-10,12-13,15,35H,7-8,11H2,1-2H3,(H,28,29,31).
What are the key properties of 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 486.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 174225281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).