tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate

C29H33ClN8O5 — CID 171437020

About tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate (PubChem CID 171437020) has the molecular formula C29H33ClN8O5 and a molecular weight of 609.09 g/mol. Its IUPAC name is tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
• PubChem CID: 171437020
• Molecular Formula: C29H33ClN8O5
• Molecular Weight: 609.09 g/mol
• Exact Mass: 608.23
• IUPAC Name: tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
• SMILES: CNC(=O)c1cnc(Cl)cc1Nc1cc(COCc2cccc(NC(=O)OC(C)(C)C)n2)cc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C29H33ClN8O5/c1-29(2,3)43-28(40)36-24-9-7-8-18(34-24)15-42-14-17-10-19(26-33-16-38(5)37-26)25(41-6)22(11-17)35-21-12-23(30)32-13-20(21)27(39)31-4/h7-13,16H,14-15H2,1-6H3,(H,31,39)(H,32,35)(H,34,36,40)
• InChIKey: QRLJVHXJMNELIQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 154.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.09
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate (CID 171437020) is tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate is CNC(=O)c1cnc(Cl)cc1Nc1cc(COCc2cccc(NC(=O)OC(C)(C)C)n2)cc(-c2ncn(C)n2)c1OC.

What is the InChIKey of tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate?

The InChIKey is QRLJVHXJMNELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O5/c1-29(2,3)43-28(40)36-24-9-7-8-18(34-24)15-42-14-17-10-19(26-33-16-38(5)37-26)25(41-6)22(11-17)35-21-12-23(30)32-13-20(21)27(39)31-4/h7-13,16H,14-15H2,1-6H3,(H,31,39)(H,32,35)(H,34,36,40).

What are the key properties of tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate?

tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate has a molecular weight of 609.09 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171437020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).