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

C25H22F2N8O — CID 166927936

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCC(F)(F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H22F2N8O/c1-15-9-16(3-6-21(15)36-17-4-5-20-18(10-17)31-14-34(20)2)32-23-22-19(29-13-30-23)11-28-24(33-22)35-8-7-25(26,27)12-35/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,29,30,32)
InChIKeyATCJCZBMEPWDDS-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.00
Rot. Bonds5

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

6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927936) has the molecular formula C25H22F2N8O and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927936
Molecular FormulaC25H22F2N8O
Molecular Weight488.50 g/mol
Exact Mass488.19
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCC(F)(F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H22F2N8O/c1-15-9-16(3-6-21(15)36-17-4-5-20-18(10-17)31-14-34(20)2)32-23-22-19(29-13-30-23)11-28-24(33-22)35-8-7-25(26,27)12-35/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,29,30,32)
InChIKeyATCJCZBMEPWDDS-UHFFFAOYSA-N
XLogP5.00
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 166927936) is 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCC(F)(F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is ATCJCZBMEPWDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O/c1-15-9-16(3-6-21(15)36-17-4-5-20-18(10-17)31-14-34(20)2)32-23-22-19(29-13-30-23)11-28-24(33-22)35-8-7-25(26,27)12-35/h3-6,9-11,13-14H,7-8,12H2,1-2H3,(H,29,30,32).
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 488.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).