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

C25H28ClN7O4S — CID 146509350

IUPAC1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol
SMILESCCOc1cccc(-c2nc3nc(Cl)c(NSN4CCC(O)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H28ClN7O4S/c1-4-37-19-10-5-7-16(27-19)24-30-23-25(33(24)20-17(35-2)8-6-9-18(20)36-3)29-22(21(26)28-23)31-38-32-13-11-15(34)12-14-32/h5-10,15,34H,4,11-14H2,1-3H3,(H,29,31)
InChIKeyPKERHQCJDUZVHS-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.38
Rot. Bonds9

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

1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol (PubChem CID 146509350) has the molecular formula C25H28ClN7O4S and a molecular weight of 558.06 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]sulfanylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol
PubChem CID146509350
Molecular FormulaC25H28ClN7O4S
Molecular Weight558.06 g/mol
Exact Mass557.16
IUPAC Name1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol
SMILESCCOc1cccc(-c2nc3nc(Cl)c(NSN4CCC(O)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H28ClN7O4S/c1-4-37-19-10-5-7-16(27-19)24-30-23-25(33(24)20-17(35-2)8-6-9-18(20)36-3)29-22(21(26)28-23)31-38-32-13-11-15(34)12-14-32/h5-10,15,34H,4,11-14H2,1-3H3,(H,29,31)
InChIKeyPKERHQCJDUZVHS-UHFFFAOYSA-N
XLogP4.38
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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]sulfanylpiperidin-4-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]sulfanylpiperidin-4-ol (CID 146509350) is 1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-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]sulfanylpiperidin-4-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]sulfanylpiperidin-4-ol is CCOc1cccc(-c2nc3nc(Cl)c(NSN4CCC(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]sulfanylpiperidin-4-ol?
The InChIKey is PKERHQCJDUZVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O4S/c1-4-37-19-10-5-7-16(27-19)24-30-23-25(33(24)20-17(35-2)8-6-9-18(20)36-3)29-22(21(26)28-23)31-38-32-13-11-15(34)12-14-32/h5-10,15,34H,4,11-14H2,1-3H3,(H,29,31).
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]sulfanylpiperidin-4-ol?
1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol has a molecular weight of 558.06 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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]sulfanylpiperidin-4-ol is sourced from PubChem (CID 146509350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).