3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine

C28H36Cl2N6O — CID 86724616

IUPAC3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(Cl)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1
InChIInChI=1S/C28H36Cl2N6O/c1-17-7-9-18(10-8-17)16-36-26-21(32-28(36)35-11-12-37-23-6-4-5-22(23)35)14-24(30)33-25(26)20-13-19(29)15-31-27(20)34(2)3/h13-15,17-18,22-23H,4-12,16H2,1-3H3/t17?,18?,22-,23-/m1/s1
InChIKeyAKQPUPGJVCDFRH-VPLHRKNASA-N
MW543.54 g/mol
LogP6.45
Rot. Bonds5

About 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine

3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine (PubChem CID 86724616) has the molecular formula C28H36Cl2N6O and a molecular weight of 543.54 g/mol. Its IUPAC name is 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine
PubChem CID86724616
Molecular FormulaC28H36Cl2N6O
Molecular Weight543.54 g/mol
Exact Mass542.23
IUPAC Name3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(Cl)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1
InChIInChI=1S/C28H36Cl2N6O/c1-17-7-9-18(10-8-17)16-36-26-21(32-28(36)35-11-12-37-23-6-4-5-22(23)35)14-24(30)33-25(26)20-13-19(29)15-31-27(20)34(2)3/h13-15,17-18,22-23H,4-12,16H2,1-3H3/t17?,18?,22-,23-/m1/s1
InChIKeyAKQPUPGJVCDFRH-VPLHRKNASA-N
XLogP6.45
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine with MolForge

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Related Compounds

3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
CID 136216281
3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
CID 156905840
3-[4-(5-chloro-3-pyridinyl)-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 136228368
4-[[7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]morpholine
CID 90286529
3-[4-(5-chloro-3-pyridinyl)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136216115
3-[4-(5-chloro-3-pyridinyl)-2-[cyclopropyl(ethoxy)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136640289
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trideuteriomethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
CID 154031581
US11420970, Example 26
CID 156073369
3-[2-[(4aS,7aR)-5,5-difluoro-2,3,4a,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684121
3-[2-[(4aR,7aR)-6-fluoro-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684129
3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-fluoro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684220
4-[[13-Chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]methyl]morpholine
CID 11226516

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
The IUPAC name of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine (CID 86724616) is 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3cc(Cl)nc(-c4cc(Cl)cnc4N(C)C)c32)CC1.
What is the InChIKey of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
The InChIKey is AKQPUPGJVCDFRH-VPLHRKNASA-N. The full InChI is InChI=1S/C28H36Cl2N6O/c1-17-7-9-18(10-8-17)16-36-26-21(32-28(36)35-11-12-37-23-6-4-5-22(23)35)14-24(30)33-25(26)20-13-19(29)15-31-27(20)34(2)3/h13-15,17-18,22-23H,4-12,16H2,1-3H3/t17?,18?,22-,23-/m1/s1.
What are the key properties of 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine?
3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine has a molecular weight of 543.54 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-chloro-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-4-yl]-5-chloro-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 86724616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).