4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

C24H31N5O — CID 71233430

IUPAC4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(N[C@@H]3CCCC[C@H]3Nc3cc(CO)ccn3)C2)cc1
InChIInChI=1S/C24H31N5O/c25-15-18-7-9-21(10-8-18)29-13-3-4-20(16-29)27-22-5-1-2-6-23(22)28-24-14-19(17-30)11-12-26-24/h7-12,14,20,22-23,27,30H,1-6,13,16-17H2,(H,26,28)/t20?,22-,23-/m1/s1
InChIKeyXSTILYZDZGDWDY-JHRSTNGLSA-N
MW405.55 g/mol
LogP3.43
Rot. Bonds6

About 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 71233430) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
PubChem CID71233430
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(N[C@@H]3CCCC[C@H]3Nc3cc(CO)ccn3)C2)cc1
InChIInChI=1S/C24H31N5O/c25-15-18-7-9-21(10-8-18)29-13-3-4-20(16-29)27-22-5-1-2-6-23(22)28-24-14-19(17-30)11-12-26-24/h7-12,14,20,22-23,27,30H,1-6,13,16-17H2,(H,26,28)/t20?,22-,23-/m1/s1
InChIKeyXSTILYZDZGDWDY-JHRSTNGLSA-N
XLogP3.43
TPSA84.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
CID 71233367
3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide
CID 123137517
tert-butyl 3-[2-[[2-[[1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
CID 78041600
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
2-[[2-[[1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]pyridine-4-carboxylic acid
CID 78043391
(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 86690219
4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
CID 89389528
1-[1-[2-[[(1R,2R)-2-[[(3S)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]ethenylamino]ethenethiol
CID 89394061
(4-chlorophenyl)methyl-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71226430
(1R)-1-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-aminophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
CID 89394082
tert-butyl (Z)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate;tert-butyl (E)-3-[2-[[(1R,2S)-2-[[1-(4-cyanophenyl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]prop-2-enoate
CID 160528172
ethyl N-[3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-1,3-oxazol-5-yl]phenyl]carbamate
CID 71233178

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (CID 71233430) is 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(N[C@@H]3CCCC[C@H]3Nc3cc(CO)ccn3)C2)cc1.
What is the InChIKey of 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is XSTILYZDZGDWDY-JHRSTNGLSA-N. The full InChI is InChI=1S/C24H31N5O/c25-15-18-7-9-21(10-8-18)29-13-3-4-20(16-29)27-22-5-1-2-6-23(22)28-24-14-19(17-30)11-12-26-24/h7-12,14,20,22-23,27,30H,1-6,13,16-17H2,(H,26,28)/t20?,22-,23-/m1/s1.
What are the key properties of 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 405.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1R,2R)-2-[[4-(hydroxymethyl)-2-pyridinyl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 71233430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).