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

C28H30N8O2 — CID 167318902

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

2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 167318902) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
• PubChem CID: 167318902
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CC[C@@H](C(C)(C)O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C28H30N8O2/c1-17-11-19(5-8-24(17)38-20-6-7-23-21(12-20)32-16-35(23)4)33-26-25-22(30-15-31-26)13-29-27(34-25)36-10-9-18(14-36)28(2,3)37/h5-8,11-13,15-16,18,37H,9-10,14H2,1-4H3,(H,30,31,33)/t18-/m1/s1
• InChIKey: OMZIQGBCWSFZRN-GOSISDBHSA-N
• XLogP: 4.75
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol (CID 167318902) is 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol.

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

The canonical SMILES for 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol is Cc1cc(Nc2ncnc3cnc(N4CC[C@@H](C(C)(C)O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

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

The InChIKey is OMZIQGBCWSFZRN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-17-11-19(5-8-24(17)38-20-6-7-23-21(12-20)32-16-35(23)4)33-26-25-22(30-15-31-26)13-29-27(34-25)36-10-9-18(14-36)28(2,3)37/h5-8,11-13,15-16,18,37H,9-10,14H2,1-4H3,(H,30,31,33)/t18-/m1/s1.

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

2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 510.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 167318902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).