tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C35H35ClN8O3 — CID 135145911

About tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 135145911) has the molecular formula C35H35ClN8O3 and a molecular weight of 651.17 g/mol. Its IUPAC name is tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 135145911
• Molecular Formula: C35H35ClN8O3
• Molecular Weight: 651.17 g/mol
• Exact Mass: 650.25
• IUPAC Name: tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: C=Cc1cnc2c(Nc3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(C(=O)OC(C)(C)C)C6)c4)c3C)ncnc2c1
• InChI: InChI=1S/C35H35ClN8O3/c1-7-22-16-27-30(37-18-22)31(39-20-38-27)40-26-13-9-12-25(21(26)2)23-10-8-11-24(17-23)44(36)33(45)32-41-28-19-43(15-14-29(28)42(32)6)34(46)47-35(3,4)5/h7-13,16-18,20H,1,14-15,19H2,2-6H3,(H,38,39,40)
• InChIKey: OYQBXGVUORCIBF-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.17
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 135145911) is tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is C=Cc1cnc2c(Nc3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(C(=O)OC(C)(C)C)C6)c4)c3C)ncnc2c1.

What is the InChIKey of tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is OYQBXGVUORCIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN8O3/c1-7-22-16-27-30(37-18-22)31(39-20-38-27)40-26-13-9-12-25(21(26)2)23-10-8-11-24(17-23)44(36)33(45)32-41-28-19-43(15-14-29(28)42(32)6)34(46)47-35(3,4)5/h7-13,16-18,20H,1,14-15,19H2,2-6H3,(H,38,39,40).

What are the key properties of tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 651.17 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[chloro-[3-[3-[(7-ethenylpyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 135145911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).