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

C26H24F2N8O — CID 162428839

IUPAC6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCC(F)(F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H24F2N8O/c1-16-11-17(3-6-22(16)37-18-4-5-21-19(12-18)32-15-35(21)2)33-24-23-20(30-14-31-24)13-29-25(34-23)36-9-7-26(27,28)8-10-36/h3-6,11-15H,7-10H2,1-2H3,(H,30,31,33)
InChIKeyNCFMVUNIVFDPFF-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.39
Rot. Bonds5

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

6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 162428839) has the molecular formula C26H24F2N8O and a molecular weight of 502.53 g/mol. Its IUPAC name is 6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID162428839
Molecular FormulaC26H24F2N8O
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Name6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(N4CCC(F)(F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H24F2N8O/c1-16-11-17(3-6-22(16)37-18-4-5-21-19(12-18)32-15-35(21)2)33-24-23-20(30-14-31-24)13-29-25(34-23)36-9-7-26(27,28)8-10-36/h3-6,11-15H,7-10H2,1-2H3,(H,30,31,33)
InChIKeyNCFMVUNIVFDPFF-UHFFFAOYSA-N
XLogP5.39
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 162428839) is 6-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(N4CCC(F)(F)CC4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is NCFMVUNIVFDPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O/c1-16-11-17(3-6-22(16)37-18-4-5-21-19(12-18)32-15-35(21)2)33-24-23-20(30-14-31-24)13-29-25(34-23)36-9-7-26(27,28)8-10-36/h3-6,11-15H,7-10H2,1-2H3,(H,30,31,33).
What are the key properties of 6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 502.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoropiperidin-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162428839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).