N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide

C29H33ClN6O7S — CID 146464028

IUPACN-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide
SMILESCCOc1cccc(-c2nc3nc(Cl)c(NS(=O)(=O)CC4(OC5CCCCO5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C29H33ClN6O7S/c1-4-41-21-12-7-9-18(31-21)27-34-26-28(36(27)23-19(39-2)10-8-11-20(23)40-3)33-25(24(30)32-26)35-44(37,38)17-29(14-15-29)43-22-13-5-6-16-42-22/h7-12,22H,4-6,13-17H2,1-3H3,(H,33,35)
InChIKeyLRVHXOXJXHQICH-UHFFFAOYSA-N
MW645.14 g/mol
LogP4.76
Rot. Bonds12

About N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide

N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide (PubChem CID 146464028) has the molecular formula C29H33ClN6O7S and a molecular weight of 645.14 g/mol. Its IUPAC name is N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide
PubChem CID146464028
Molecular FormulaC29H33ClN6O7S
Molecular Weight645.14 g/mol
Exact Mass644.18
IUPAC NameN-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide
SMILESCCOc1cccc(-c2nc3nc(Cl)c(NS(=O)(=O)CC4(OC5CCCCO5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C29H33ClN6O7S/c1-4-41-21-12-7-9-18(31-21)27-34-26-28(36(27)23-19(39-2)10-8-11-20(23)40-3)33-25(24(30)32-26)35-44(37,38)17-29(14-15-29)43-22-13-5-6-16-42-22/h7-12,22H,4-6,13-17H2,1-3H3,(H,33,35)
InChIKeyLRVHXOXJXHQICH-UHFFFAOYSA-N
XLogP4.76
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.14
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide?
The IUPAC name of N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide (CID 146464028) is N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide.
What is the SMILES notation for N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide?
The canonical SMILES for N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide is CCOc1cccc(-c2nc3nc(Cl)c(NS(=O)(=O)CC4(OC5CCCCO5)CC4)nc3n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide?
The InChIKey is LRVHXOXJXHQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O7S/c1-4-41-21-12-7-9-18(31-21)27-34-26-28(36(27)23-19(39-2)10-8-11-20(23)40-3)33-25(24(30)32-26)35-44(37,38)17-29(14-15-29)43-22-13-5-6-16-42-22/h7-12,22H,4-6,13-17H2,1-3H3,(H,33,35).
What are the key properties of N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide?
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide has a molecular weight of 645.14 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-1-[1-(oxan-2-yloxy)cyclopropyl]methanesulfonamide is sourced from PubChem (CID 146464028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).