tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate

C33H35N7O3 — CID 166544346

About tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate

tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 166544346) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
• PubChem CID: 166544346
• Molecular Formula: C33H35N7O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.28
• IUPAC Name: tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3ccc(C4=CCCCN(C(=O)OC(C)(C)C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C33H35N7O3/c1-21-16-23(9-14-29(21)42-24-10-13-28-27(17-24)36-20-39(28)5)37-31-30-26(34-19-35-31)12-11-25(38-30)22-8-6-7-15-40(18-22)32(41)43-33(2,3)4/h8-14,16-17,19-20H,6-7,15,18H2,1-5H3,(H,34,35,37)
• InChIKey: KZWAPEKWERLDIN-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?

The IUPAC name of tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 166544346) is tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate is Cc1cc(Nc2ncnc3ccc(C4=CCCCN(C(=O)OC(C)(C)C)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?

The InChIKey is KZWAPEKWERLDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-21-16-23(9-14-29(21)42-24-10-13-28-27(17-24)36-20-39(28)5)37-31-30-26(34-19-35-31)12-11-25(38-30)22-8-6-7-15-40(18-22)32(41)43-33(2,3)4/h8-14,16-17,19-20H,6-7,15,18H2,1-5H3,(H,34,35,37).

What are the key properties of tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?

tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 166544346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).