3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide

C29H37N7O — CID 71233454

IUPAC3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
SMILESC[C@]1(N[C@@H]2CCCC[C@H]2Nc2cc(-c3cccc(C(N)=O)c3)ccn2)CCCN(c2ccc(N)nc2)C1
InChIInChI=1S/C29H37N7O/c1-29(13-5-15-36(19-29)23-10-11-26(30)33-18-23)35-25-9-3-2-8-24(25)34-27-17-21(12-14-32-27)20-6-4-7-22(16-20)28(31)37/h4,6-7,10-12,14,16-18,24-25,35H,2-3,5,8-9,13,15,19H2,1H3,(H2,30,33)(H2,31,37)(H,32,34)/t24-,25-,29+/m1/s1
InChIKeyFKZYBZJMOQGFDF-MIHVYDCKSA-N
MW499.66 g/mol
LogP4.20
Rot. Bonds7

About 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide

3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide (PubChem CID 71233454) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
PubChem CID71233454
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
SMILESC[C@]1(N[C@@H]2CCCC[C@H]2Nc2cc(-c3cccc(C(N)=O)c3)ccn2)CCCN(c2ccc(N)nc2)C1
InChIInChI=1S/C29H37N7O/c1-29(13-5-15-36(19-29)23-10-11-26(30)33-18-23)35-25-9-3-2-8-24(25)34-27-17-21(12-14-32-27)20-6-4-7-22(16-20)28(31)37/h4,6-7,10-12,14,16-18,24-25,35H,2-3,5,8-9,13,15,19H2,1H3,(H2,30,33)(H2,31,37)(H,32,34)/t24-,25-,29+/m1/s1
InChIKeyFKZYBZJMOQGFDF-MIHVYDCKSA-N
XLogP4.20
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[2-[[3-methyl-1-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 123296769
3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 160513409
3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 147789775
N-cyclopentyl-3-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 71233152
(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
CID 89394082
N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 158885496
3-[2-[[(1R,2S)-2-[[(1R,4R,6R)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 162186591
3-[2-[[2-[[1-(3,4-difluorophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 78043291
2-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]propan-2-ol;5-piperidin-1-ylpyridine-2-carbonitrile
CID 144513173
methyl N-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]carbamate
CID 71233268
3-[2-[[2-[[1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]benzamide
CID 123181344
trans-(1R,2R)-1-N-[(3S)-1-(4-aminophenyl)piperidin-3-yl]-2-N-[4-(4-aminophenyl)-2-pyridinyl]cyclohexane-1,2-diamine
CID 89394068

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?
The IUPAC name of 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide (CID 71233454) is 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide is C[C@]1(N[C@@H]2CCCC[C@H]2Nc2cc(-c3cccc(C(N)=O)c3)ccn2)CCCN(c2ccc(N)nc2)C1.
What is the InChIKey of 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?
The InChIKey is FKZYBZJMOQGFDF-MIHVYDCKSA-N. The full InChI is InChI=1S/C29H37N7O/c1-29(13-5-15-36(19-29)23-10-11-26(30)33-18-23)35-25-9-3-2-8-24(25)34-27-17-21(12-14-32-27)20-6-4-7-22(16-20)28(31)37/h4,6-7,10-12,14,16-18,24-25,35H,2-3,5,8-9,13,15,19H2,1H3,(H2,30,33)(H2,31,37)(H,32,34)/t24-,25-,29+/m1/s1.
What are the key properties of 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide?
3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide has a molecular weight of 499.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2R)-2-[[(3S)-1-(6-amino-3-pyridinyl)-3-methylpiperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 71233454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).