4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine

C30H39ClN4O2 — CID 123319704

IUPAC4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
SMILESCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3cc(Cl)nc(OC(C)C4CCC4)c32)CC1
InChIInChI=1S/C30H39ClN4O2/c1-20-11-13-22(14-12-20)18-35-28-25(17-27(31)33-29(28)37-21(2)23-9-6-10-23)32-30(35)34-15-16-36-19-26(34)24-7-4-3-5-8-24/h3-5,7-8,17,20-23,26H,6,9-16,18-19H2,1-2H3
InChIKeyDJWOBIFFOYZFES-UHFFFAOYSA-N
MW523.12 g/mol
LogP7.06
Rot. Bonds7

About 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine

4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine (PubChem CID 123319704) has the molecular formula C30H39ClN4O2 and a molecular weight of 523.12 g/mol. Its IUPAC name is 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine.

Molecular Properties

Compound Name4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
PubChem CID123319704
Molecular FormulaC30H39ClN4O2
Molecular Weight523.12 g/mol
Exact Mass522.28
IUPAC Name4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
SMILESCC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3cc(Cl)nc(OC(C)C4CCC4)c32)CC1
InChIInChI=1S/C30H39ClN4O2/c1-20-11-13-22(14-12-20)18-35-28-25(17-27(31)33-29(28)37-21(2)23-9-6-10-23)32-30(35)34-15-16-36-19-26(34)24-7-4-3-5-8-24/h3-5,7-8,17,20-23,26H,6,9-16,18-19H2,1-2H3
InChIKeyDJWOBIFFOYZFES-UHFFFAOYSA-N
XLogP7.06
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[4,6-dichloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
CID 123411495
3-[4-(cyclobutylmethoxy)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640384
6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
CID 90323180
4-(5-chloro-3-pyridinyl)-N-methyl-3-[(4-methylcyclohexyl)methyl]-2-(3-phenylmorpholin-4-yl)imidazo[4,5-c]pyridine-6-carboxamide
CID 123588696
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
CID 90325169
3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632506
1-[6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]ethane-1,2-diol
CID 90318920
5-chloro-1-[2-chloro-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-6-yl]pyridin-2-one
CID 118558857
3-[3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-4-pyrimidin-5-ylimidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640352
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-6-amine
CID 118558955
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
5-[6-(5-chloro-2-methoxy-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319691

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The IUPAC name of 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine (CID 123319704) is 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine.
What is the SMILES notation for 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The canonical SMILES for 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine is CC1CCC(Cn2c(N3CCOCC3c3ccccc3)nc3cc(Cl)nc(OC(C)C4CCC4)c32)CC1.
What is the InChIKey of 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The InChIKey is DJWOBIFFOYZFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O2/c1-20-11-13-22(14-12-20)18-35-28-25(17-27(31)33-29(28)37-21(2)23-9-6-10-23)32-30(35)34-15-16-36-19-26(34)24-7-4-3-5-8-24/h3-5,7-8,17,20-23,26H,6,9-16,18-19H2,1-2H3.
What are the key properties of 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine has a molecular weight of 523.12 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-(1-cyclobutylethoxy)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine is sourced from PubChem (CID 123319704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).