5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile

C28H30N6S — CID 71233367

IUPAC5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4cc(C#N)cs4)ccn3)C2)cc1
InChIInChI=1S/C28H30N6S/c29-16-20-7-9-24(10-8-20)34-13-3-4-23(18-34)32-25-5-1-2-6-26(25)33-28-15-22(11-12-31-28)27-14-21(17-30)19-35-27/h7-12,14-15,19,23,25-26,32H,1-6,13,18H2,(H,31,33)/t23-,25+,26+/m0/s1
InChIKeyLAHNLVPQYPSYDH-SKBVVQJISA-N
MW482.66 g/mol
LogP5.54
Rot. Bonds6

About 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile

5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile (PubChem CID 71233367) has the molecular formula C28H30N6S and a molecular weight of 482.66 g/mol. Its IUPAC name is 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
PubChem CID71233367
Molecular FormulaC28H30N6S
Molecular Weight482.66 g/mol
Exact Mass482.23
IUPAC Name5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4cc(C#N)cs4)ccn3)C2)cc1
InChIInChI=1S/C28H30N6S/c29-16-20-7-9-24(10-8-20)34-13-3-4-23(18-34)32-25-5-1-2-6-26(25)33-28-15-22(11-12-31-28)27-14-21(17-30)19-35-27/h7-12,14-15,19,23,25-26,32H,1-6,13,18H2,(H,31,33)/t23-,25+,26+/m0/s1
InChIKeyLAHNLVPQYPSYDH-SKBVVQJISA-N
XLogP5.54
TPSA87.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile with MolForge

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Related Compounds

6-Amino-4-(thiophen-2-yl)-2,2'-bipyridine-5-carbonitrile
CID 665499
4-[[4-(2,6-Difluoro-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510848
4-[[4-(2,6-Difluoro-4-thiophen-3-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510864
2-[4-(dimethylamino)phenyl]-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3233958
5-[4-(dimethylamino)phenyl]-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 3234513
4-[[4-(2,6-Difluoro-4-thiophen-3-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 166625988
4-[[4-[2,6-Dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 166627747
4-[[4-(2,6-Difluoro-4-thiophen-2-ylanilino)-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 166631219
4-[[4-[2,6-Dimethyl-4-(5-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 166631925
4-[[4-(2,6-Dimethyl-4-thiophen-2-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 166633622
N-methyl-5-phenyl-3-(thiophen-2-yl)-3H-pyrido[2,3-e][1,4]diazepin-2-amine
CID 135407408
1-[3-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]thiophen-2-yl]-2-pyridinyl]-N-(4-fluorophenyl)piperidin-4-amine
CID 16749728

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile (CID 71233367) is 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile is N#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(-c4cc(C#N)cs4)ccn3)C2)cc1.
What is the InChIKey of 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile?
The InChIKey is LAHNLVPQYPSYDH-SKBVVQJISA-N. The full InChI is InChI=1S/C28H30N6S/c29-16-20-7-9-24(10-8-20)34-13-3-4-23(18-34)32-25-5-1-2-6-26(25)33-28-15-22(11-12-31-28)27-14-21(17-30)19-35-27/h7-12,14-15,19,23,25-26,32H,1-6,13,18H2,(H,31,33)/t23-,25+,26+/m0/s1.
What are the key properties of 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile?
5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile has a molecular weight of 482.66 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]thiophene-3-carbonitrile is sourced from PubChem (CID 71233367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).