1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol

C24H25ClN6O4S — CID 146509432

About 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol

1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol (PubChem CID 146509432) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol.

Molecular Properties

• Compound Name: 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol
• PubChem CID: 146509432
• Molecular Formula: C24H25ClN6O4S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.13
• IUPAC Name: 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol
• SMILES: CCOc1cccc(-c2nc3nc(Cl)c(NSCC4(O)CC4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C24H25ClN6O4S/c1-4-35-17-10-5-7-14(26-17)22-29-21-23(31(22)18-15(33-2)8-6-9-16(18)34-3)28-20(19(25)27-21)30-36-13-24(32)11-12-24/h5-10,32H,4,11-13H2,1-3H3,(H,28,30)
• InChIKey: FURMTLOMYGPQPU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol?

The IUPAC name of 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol (CID 146509432) is 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol.

What is the SMILES notation for 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol?

The canonical SMILES for 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol is CCOc1cccc(-c2nc3nc(Cl)c(NSCC4(O)CC4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol?

The InChIKey is FURMTLOMYGPQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-4-35-17-10-5-7-14(26-17)22-29-21-23(31(22)18-15(33-2)8-6-9-16(18)34-3)28-20(19(25)27-21)30-36-13-24(32)11-12-24/h5-10,32H,4,11-13H2,1-3H3,(H,28,30).

What are the key properties of 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol?

1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol has a molecular weight of 529.02 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylmethyl]cyclopropan-1-ol is sourced from PubChem (CID 146509432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).