[N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate

C29H33N7O4 — CID 170695370

About [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate

[N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate (PubChem CID 170695370) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate
• PubChem CID: 170695370
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate
• SMILES: CC(=O)OCO/C(N)=N\Cc1cc(C)c(CNc2cc(OCc3cn4cc(C5CC5)ccc4n3)ncn2)c(C)c1
• InChI: InChI=1S/C29H33N7O4/c1-18-8-21(11-32-29(30)40-17-39-20(3)37)9-19(2)25(18)12-31-26-10-28(34-16-33-26)38-15-24-14-36-13-23(22-4-5-22)6-7-27(36)35-24/h6-10,13-14,16,22H,4-5,11-12,15,17H2,1-3H3,(H2,30,32)(H,31,33,34)
• InChIKey: VDAGXDCSXGQQGH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 138.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate?

The IUPAC name of [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate (CID 170695370) is [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate.

What is the SMILES notation for [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate?

The canonical SMILES for [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate is CC(=O)OCO/C(N)=N\Cc1cc(C)c(CNc2cc(OCc3cn4cc(C5CC5)ccc4n3)ncn2)c(C)c1.

What is the InChIKey of [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate?

The InChIKey is VDAGXDCSXGQQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-18-8-21(11-32-29(30)40-17-39-20(3)37)9-19(2)25(18)12-31-26-10-28(34-16-33-26)38-15-24-14-36-13-23(22-4-5-22)6-7-27(36)35-24/h6-10,13-14,16,22H,4-5,11-12,15,17H2,1-3H3,(H2,30,32)(H,31,33,34).

What are the key properties of [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate?

[N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate has a molecular weight of 543.63 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[[4-[[[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-3,5-dimethylphenyl]methyl]carbamimidoyl]oxymethyl acetate is sourced from PubChem (CID 170695370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).