4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate

C26H28ClN7O2 — CID 170199446

About 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate

4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate (PubChem CID 170199446) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate.

Molecular Properties

• Compound Name: 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
• PubChem CID: 170199446
• Molecular Formula: C26H28ClN7O2
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate
• SMILES: C=CN(CCCCOC(=O)NCc1ccc2nc(-c3ccccc3)cn2c1)c1nc(Cl)nc(N)c1C
• InChI: InChI=1S/C26H28ClN7O2/c1-3-33(24-18(2)23(28)31-25(27)32-24)13-7-8-14-36-26(35)29-15-19-11-12-22-30-21(17-34(22)16-19)20-9-5-4-6-10-20/h3-6,9-12,16-17H,1,7-8,13-15H2,2H3,(H,29,35)(H2,28,31,32)
• InChIKey: GXFPTAKVVUNOFP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?

The IUPAC name of 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate (CID 170199446) is 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate.

What is the SMILES notation for 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?

The canonical SMILES for 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate is C=CN(CCCCOC(=O)NCc1ccc2nc(-c3ccccc3)cn2c1)c1nc(Cl)nc(N)c1C.

What is the InChIKey of 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?

The InChIKey is GXFPTAKVVUNOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-3-33(24-18(2)23(28)31-25(27)32-24)13-7-8-14-36-26(35)29-15-19-11-12-22-30-21(17-34(22)16-19)20-9-5-4-6-10-20/h3-6,9-12,16-17H,1,7-8,13-15H2,2H3,(H,29,35)(H2,28,31,32).

What are the key properties of 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate?

4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate has a molecular weight of 506.01 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-amino-2-chloro-5-methylpyrimidin-4-yl)-ethenylamino]butyl N-[(2-phenylimidazo[1,2-a]pyridin-6-yl)methyl]carbamate is sourced from PubChem (CID 170199446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).