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

C26H24F2N8O2 — CID 167318852

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

(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol (PubChem CID 167318852) has the molecular formula C26H24F2N8O2 and a molecular weight of 518.53 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]piperidin-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]piperidin-3-ol
• PubChem CID: 167318852
• Molecular Formula: C26H24F2N8O2
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.20
• IUPAC Name: (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCC(F)(F)[C@@H](O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C26H24F2N8O2/c1-15-9-16(3-6-21(15)38-17-4-5-20-18(10-17)32-14-35(20)2)33-24-23-19(30-13-31-24)11-29-25(34-23)36-8-7-26(27,28)22(37)12-36/h3-6,9-11,13-14,22,37H,7-8,12H2,1-2H3,(H,30,31,33)/t22-/m0/s1
• InChIKey: VLLQZATWRUAUAD-QFIPXVFZSA-N
• XLogP: 4.36
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]piperidin-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]piperidin-3-ol (CID 167318852) is (3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-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]piperidin-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]piperidin-3-ol is Cc1cc(Nc2ncnc3cnc(N4CCC(F)(F)[C@@H](O)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]piperidin-3-ol?

The InChIKey is VLLQZATWRUAUAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24F2N8O2/c1-15-9-16(3-6-21(15)38-17-4-5-20-18(10-17)32-14-35(20)2)33-24-23-19(30-13-31-24)11-29-25(34-23)36-8-7-26(27,28)22(37)12-36/h3-6,9-11,13-14,22,37H,7-8,12H2,1-2H3,(H,30,31,33)/t22-/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]piperidin-3-ol?

(3S)-4,4-difluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol has a molecular weight of 518.53 g/mol, XLogP of 4.36, 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]piperidin-3-ol is sourced from PubChem (CID 167318852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).