[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone

C34H43Cl3N6O2 — CID 157105356

IUPAC[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cnc(Cl)c(Cl)c2)C1.CCCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIInChI=1S/C20H25ClN4O.C14H18Cl2N2O/c1-3-5-15-6-4-9-25(13-15)20(26)16-10-18(21)19(23-11-16)24-17-8-7-14(2)22-12-17;1-2-4-10-5-3-6-18(9-10)14(19)11-7-12(15)13(16)17-8-11/h7-8,10-12,15H,3-6,9,13H2,1-2H3,(H,23,24);7-8,10H,2-6,9H2,1H3
InChIKeyAGFSGCLHHJCKOX-UHFFFAOYSA-N
MW674.12 g/mol
LogP8.88
Rot. Bonds8

About [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone

[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone (PubChem CID 157105356) has the molecular formula C34H43Cl3N6O2 and a molecular weight of 674.12 g/mol. Its IUPAC name is [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone
PubChem CID157105356
Molecular FormulaC34H43Cl3N6O2
Molecular Weight674.12 g/mol
Exact Mass672.25
IUPAC Name[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2cnc(Cl)c(Cl)c2)C1.CCCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1
InChIInChI=1S/C20H25ClN4O.C14H18Cl2N2O/c1-3-5-15-6-4-9-25(13-15)20(26)16-10-18(21)19(23-11-16)24-17-8-7-14(2)22-12-17;1-2-4-10-5-3-6-18(9-10)14(19)11-7-12(15)13(16)17-8-11/h7-8,10-12,15H,3-6,9,13H2,1-2H3,(H,23,24);7-8,10H,2-6,9H2,1H3
InChIKeyAGFSGCLHHJCKOX-UHFFFAOYSA-N
XLogP8.88
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.12
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-[(phenylamino)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470669
5-Chloro-2-ethyl-9-methyl-13-{[methyl(phenyl)amino]methyl}-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470674
13-{[(3-Aminophenyl)amino]methyl}-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470675
[3-(2-{5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethyl)phenyl]urea
CID 470748
13-[2-(2-Aminopyridin-4-yl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470751
13-[2-(4-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470756
13-[2-(3-Aminophenyl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470757
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470758
Dipyridodiazepinone deriv. 67
CID 463194
13-(Benzylamino)-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470668
N-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}-N-methylbenzamide
CID 470673

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone?
The IUPAC name of [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone (CID 157105356) is [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone?
The canonical SMILES for [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone is CCCC1CCCN(C(=O)c2cnc(Cl)c(Cl)c2)C1.CCCC1CCCN(C(=O)c2cnc(Nc3ccc(C)nc3)c(Cl)c2)C1.
What is the InChIKey of [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone?
The InChIKey is AGFSGCLHHJCKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O.C14H18Cl2N2O/c1-3-5-15-6-4-9-25(13-15)20(26)16-10-18(21)19(23-11-16)24-17-8-7-14(2)22-12-17;1-2-4-10-5-3-6-18(9-10)14(19)11-7-12(15)13(16)17-8-11/h7-8,10-12,15H,3-6,9,13H2,1-2H3,(H,23,24);7-8,10H,2-6,9H2,1H3.
What are the key properties of [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone?
[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone has a molecular weight of 674.12 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-(3-propylpiperidin-1-yl)methanone;(5,6-dichloro-3-pyridinyl)-(3-propylpiperidin-1-yl)methanone is sourced from PubChem (CID 157105356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).