5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide

C28H31ClN6O3 — CID 172602138

IUPAC5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1C[C@@H](O)C[C@H](n2c(CC(C)C)nc3cnc(-c4ncccn4)cc32)C1
InChIInChI=1S/C28H31ClN6O3/c1-16(2)9-26-34-23-15-32-22(27-30-7-4-8-31-27)14-24(23)35(26)19-11-18(12-20(36)13-19)33-28(37)21-10-17(29)5-6-25(21)38-3/h4-8,10,14-16,18-20,36H,9,11-13H2,1-3H3,(H,33,37)/t18-,19+,20+/m0/s1
InChIKeyWGOJNMUVIUYVHX-XUVXKRRUSA-N
MW535.05 g/mol
LogP4.63
Rot. Bonds7

About 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide

5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide (PubChem CID 172602138) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide
PubChem CID172602138
Molecular FormulaC28H31ClN6O3
Molecular Weight535.05 g/mol
Exact Mass534.21
IUPAC Name5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1C[C@@H](O)C[C@H](n2c(CC(C)C)nc3cnc(-c4ncccn4)cc32)C1
InChIInChI=1S/C28H31ClN6O3/c1-16(2)9-26-34-23-15-32-22(27-30-7-4-8-31-27)14-24(23)35(26)19-11-18(12-20(36)13-19)33-28(37)21-10-17(29)5-6-25(21)38-3/h4-8,10,14-16,18-20,36H,9,11-13H2,1-3H3,(H,33,37)/t18-,19+,20+/m0/s1
InChIKeyWGOJNMUVIUYVHX-XUVXKRRUSA-N
XLogP4.63
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide (CID 172602138) is 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N[C@@H]1C[C@@H](O)C[C@H](n2c(CC(C)C)nc3cnc(-c4ncccn4)cc32)C1.
What is the InChIKey of 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide?
The InChIKey is WGOJNMUVIUYVHX-XUVXKRRUSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-16(2)9-26-34-23-15-32-22(27-30-7-4-8-31-27)14-24(23)35(26)19-11-18(12-20(36)13-19)33-28(37)21-10-17(29)5-6-25(21)38-3/h4-8,10,14-16,18-20,36H,9,11-13H2,1-3H3,(H,33,37)/t18-,19+,20+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide?
5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide has a molecular weight of 535.05 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3R,5R)-3-hydroxy-5-[2-(2-methylpropyl)-6-pyrimidin-2-ylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]-2-methoxybenzamide is sourced from PubChem (CID 172602138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).