tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine

C37H44ClN9O4 — CID 161481489

About tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine

tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine (PubChem CID 161481489) has the molecular formula C37H44ClN9O4 and a molecular weight of 714.27 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine
• PubChem CID: 161481489
• Molecular Formula: C37H44ClN9O4
• Molecular Weight: 714.27 g/mol
• Exact Mass: 713.32
• IUPAC Name: tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine
• SMILES: CC(C)(C)OC(=O)Nc1ccnc(-n2cccc2)c1.CC(C)(C)OC(=O)Nc1ccnc(Cl)c1.Nc1ccnc(-n2cccc2)c1.c1cc[nH]c1
• InChI: InChI=1S/C14H17N3O2.C10H13ClN2O2.C9H9N3.C4H5N/c1-14(2,3)19-13(18)16-11-6-7-15-12(10-11)17-8-4-5-9-17;1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7;10-8-3-4-11-9(7-8)12-5-1-2-6-12;1-2-4-5-3-1/h4-10H,1-3H3,(H,15,16,18);4-6H,1-3H3,(H,12,13,14);1-7H,(H2,10,11);1-5H
• InChIKey: WEKLKJDHCHXGMO-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 167.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.27
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine?

The IUPAC name of tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine (CID 161481489) is tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine.

What is the SMILES notation for tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine?

The canonical SMILES for tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine is CC(C)(C)OC(=O)Nc1ccnc(-n2cccc2)c1.CC(C)(C)OC(=O)Nc1ccnc(Cl)c1.Nc1ccnc(-n2cccc2)c1.c1cc[nH]c1.

What is the InChIKey of tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine?

The InChIKey is WEKLKJDHCHXGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C10H13ClN2O2.C9H9N3.C4H5N/c1-14(2,3)19-13(18)16-11-6-7-15-12(10-11)17-8-4-5-9-17;1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7;10-8-3-4-11-9(7-8)12-5-1-2-6-12;1-2-4-5-3-1/h4-10H,1-3H3,(H,15,16,18);4-6H,1-3H3,(H,12,13,14);1-7H,(H2,10,11);1-5H.

What are the key properties of tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine?

tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine has a molecular weight of 714.27 g/mol, XLogP of 8.77, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-chloro-4-pyridinyl)carbamate;tert-butyl N-(2-pyrrol-1-yl-4-pyridinyl)carbamate;1H-pyrrole;2-pyrrol-1-ylpyridin-4-amine is sourced from PubChem (CID 161481489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).