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

C25H24N8O2 — CID 167318776

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

(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 167318776) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
• PubChem CID: 167318776
• Molecular Formula: C25H24N8O2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.20
• IUPAC Name: (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC[C@@H](O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C25H24N8O2/c1-15-9-16(3-6-22(15)35-18-4-5-21-19(10-18)29-14-32(21)2)30-24-23-20(27-13-28-24)11-26-25(31-23)33-8-7-17(34)12-33/h3-6,9-11,13-14,17,34H,7-8,12H2,1-2H3,(H,27,28,30)/t17-/m1/s1
• InChIKey: IPKYIOLALLWAQH-QGZVFWFLSA-N
• XLogP: 3.72
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 167318776) is (3R)-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 (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is Cc1cc(Nc2ncnc3cnc(N4CC[C@@H](O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The InChIKey is IPKYIOLALLWAQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-15-9-16(3-6-22(15)35-18-4-5-21-19(10-18)29-14-32(21)2)30-24-23-20(27-13-28-24)11-26-25(31-23)33-8-7-17(34)12-33/h3-6,9-11,13-14,17,34H,7-8,12H2,1-2H3,(H,27,28,30)/t17-/m1/s1.

What are the key properties of (3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

(3R)-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 468.52 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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 167318776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).