2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol

C25H25N7O3 — CID 167318578

About 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol

2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol (PubChem CID 167318578) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
• PubChem CID: 167318578
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(OCC(C)(C)O)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C25H25N7O3/c1-15-9-16(5-8-21(15)35-17-6-7-20-18(10-17)29-14-32(20)4)30-23-22-19(27-13-28-23)11-26-24(31-22)34-12-25(2,3)33/h5-11,13-14,33H,12H2,1-4H3,(H,27,28,30)
• InChIKey: LUWRJTITBWAMGM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol?

The IUPAC name of 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol (CID 167318578) is 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol.

What is the SMILES notation for 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol?

The canonical SMILES for 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol is Cc1cc(Nc2ncnc3cnc(OCC(C)(C)O)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol?

The InChIKey is LUWRJTITBWAMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-15-9-16(5-8-21(15)35-17-6-7-20-18(10-17)29-14-32(20)4)30-23-22-19(27-13-28-23)11-26-24(31-22)34-12-25(2,3)33/h5-11,13-14,33H,12H2,1-4H3,(H,27,28,30).

What are the key properties of 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol?

2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol has a molecular weight of 471.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol is sourced from PubChem (CID 167318578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).