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

C38H42ClN9O4 — CID 135146021

About tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 135146021) has the molecular formula C38H42ClN9O4 and a molecular weight of 724.27 g/mol. Its IUPAC name is tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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: 135146021
• Molecular Formula: C38H42ClN9O4
• Molecular Weight: 724.27 g/mol
• Exact Mass: 723.30
• IUPAC Name: tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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: Cc1c(Nc2ncnc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(N(Cl)C(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1
• InChI: InChI=1S/C38H42ClN9O4/c1-23-28(10-7-11-29(23)43-34-33-30(41-22-42-34)16-24(18-40-33)19-46-14-12-27(49)20-46)25-8-6-9-26(17-25)48(39)36(50)35-44-31-21-47(15-13-32(31)45(35)5)37(51)52-38(2,3)4/h6-11,16-18,22,27,49H,12-15,19-21H2,1-5H3,(H,41,42,43)
• InChIKey: HZCPLAKOMIJCOC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 141.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.27
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 135146021) is tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 Cc1c(Nc2ncnc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(N(Cl)C(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1.

What is the InChIKey of tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 HZCPLAKOMIJCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN9O4/c1-23-28(10-7-11-29(23)43-34-33-30(41-22-42-34)16-24(18-40-33)19-46-14-12-27(49)20-46)25-8-6-9-26(17-25)48(39)36(50)35-44-31-21-47(15-13-32(31)45(35)5)37(51)52-38(2,3)4/h6-11,16-18,22,27,49H,12-15,19-21H2,1-5H3,(H,41,42,43).

What are the key properties of tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 724.27 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[chloro-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 135146021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).