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

C25H22F2N8O2 — CID 167318552

IUPAC(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCc1cc(Nc2ncnc3cnc(N4C[C@H](O)C(F)(F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H22F2N8O2/c1-14-7-15(3-6-20(14)37-16-4-5-19-17(8-16)31-13-34(19)2)32-23-22-18(29-12-30-23)9-28-24(33-22)35-10-21(36)25(26,27)11-35/h3-9,12-13,21,36H,10-11H2,1-2H3,(H,29,30,32)/t21-/m0/s1
InChIKeyAYQUQQOYNISXAL-NRFANRHFSA-N
MW504.50 g/mol
LogP3.97
Rot. Bonds5

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

(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 167318552) has the molecular formula C25H22F2N8O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
PubChem CID167318552
Molecular FormulaC25H22F2N8O2
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
SMILESCc1cc(Nc2ncnc3cnc(N4C[C@H](O)C(F)(F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C25H22F2N8O2/c1-14-7-15(3-6-20(14)37-16-4-5-19-17(8-16)31-13-34(19)2)32-23-22-18(29-12-30-23)9-28-24(33-22)35-10-21(36)25(26,27)11-35/h3-9,12-13,21,36H,10-11H2,1-2H3,(H,29,30,32)/t21-/m0/s1
InChIKeyAYQUQQOYNISXAL-NRFANRHFSA-N
XLogP3.97
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol 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 (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 167318552) is (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is Cc1cc(Nc2ncnc3cnc(N4C[C@H](O)C(F)(F)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
The InChIKey is AYQUQQOYNISXAL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F2N8O2/c1-14-7-15(3-6-20(14)37-16-4-5-19-17(8-16)31-13-34(19)2)32-23-22-18(29-12-30-23)9-28-24(33-22)35-10-21(36)25(26,27)11-35/h3-9,12-13,21,36H,10-11H2,1-2H3,(H,29,30,32)/t21-/m0/s1.
What are the key properties of (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?
(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 504.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 167318552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).