N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

C28H27N9O — CID 155587481

About N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine

N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (PubChem CID 155587481) has the molecular formula C28H27N9O and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
• PubChem CID: 155587481
• Molecular Formula: C28H27N9O
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
• SMILES: [H]/N=C/C(=N\NC)c1ccc(CNc2cc(-c3cnc4cc(OCCc5cccnc5)ccn34)ncn2)cc1
• InChI: InChI=1S/C28H27N9O/c1-30-36-25(15-29)22-6-4-21(5-7-22)17-32-27-14-24(34-19-35-27)26-18-33-28-13-23(8-11-37(26)28)38-12-9-20-3-2-10-31-16-20/h2-8,10-11,13-16,18-19,29-30H,9,12,17H2,1H3,(H,32,34,35)/b29-15+,36-25+
• InChIKey: DFYBVYMBUXHSTH-FBJMUHTKSA-N
• XLogP: 3.99
• TPSA: 125.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

The IUPAC name of N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine (CID 155587481) is N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

The canonical SMILES for N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is [H]/N=C/C(=N\NC)c1ccc(CNc2cc(-c3cnc4cc(OCCc5cccnc5)ccn34)ncn2)cc1.

What is the InChIKey of N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

The InChIKey is DFYBVYMBUXHSTH-FBJMUHTKSA-N. The full InChI is InChI=1S/C28H27N9O/c1-30-36-25(15-29)22-6-4-21(5-7-22)17-32-27-14-24(34-19-35-27)26-18-33-28-13-23(8-11-37(26)28)38-12-9-20-3-2-10-31-16-20/h2-8,10-11,13-16,18-19,29-30H,9,12,17H2,1H3,(H,32,34,35)/b29-15+,36-25+.

What are the key properties of N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine?

N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine has a molecular weight of 505.59 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(Z)-C-methanimidoyl-N-(methylamino)carbonimidoyl]phenyl]methyl]-6-[7-(2-pyridin-3-ylethoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 155587481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).