tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate

C32H36N8O3 — CID 169133252

About tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 169133252) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 169133252
• Molecular Formula: C32H36N8O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.29
• IUPAC Name: tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C32H36N8O3/c1-20-15-22(7-11-27(20)42-23-8-10-26-25(16-23)35-19-38(26)6)36-30-29-24(33-18-34-30)9-12-28(37-29)39-13-14-40(21(2)17-39)31(41)43-32(3,4)5/h7-12,15-16,18-19,21H,13-14,17H2,1-6H3,(H,33,34,36)/t21-/m1/s1
• InChIKey: KVYVIOQDABSPPL-OAQYLSRUSA-N
• XLogP: 6.20
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 169133252) is tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1cc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is KVYVIOQDABSPPL-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H36N8O3/c1-20-15-22(7-11-27(20)42-23-8-10-26-25(16-23)35-19-38(26)6)36-30-29-24(33-18-34-30)9-12-28(37-29)39-13-14-40(21(2)17-39)31(41)43-32(3,4)5/h7-12,15-16,18-19,21H,13-14,17H2,1-6H3,(H,33,34,36)/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 580.69 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169133252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).