3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide

C26H32N6O — CID 123137517

IUPAC3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(C=CC(N)=O)ccn3)C2)cc1
InChIInChI=1S/C26H32N6O/c27-17-20-7-10-22(11-8-20)32-15-3-4-21(18-32)30-23-5-1-2-6-24(23)31-26-16-19(13-14-29-26)9-12-25(28)33/h7-14,16,21,23-24,30H,1-6,15,18H2,(H2,28,33)(H,29,31)/t21-,23+,24+/m0/s1
InChIKeyBJTILUGUOUPIMC-QPTUXGOLSA-N
MW444.58 g/mol
LogP3.43
Rot. Bonds7

About 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide

3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide (PubChem CID 123137517) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide
PubChem CID123137517
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(C=CC(N)=O)ccn3)C2)cc1
InChIInChI=1S/C26H32N6O/c27-17-20-7-10-22(11-8-20)32-15-3-4-21(18-32)30-23-5-1-2-6-24(23)31-26-16-19(13-14-29-26)9-12-25(28)33/h7-14,16,21,23-24,30H,1-6,15,18H2,(H2,28,33)(H,29,31)/t21-,23+,24+/m0/s1
InChIKeyBJTILUGUOUPIMC-QPTUXGOLSA-N
XLogP3.43
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide?
The IUPAC name of 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide (CID 123137517) is 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide is N#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3cc(C=CC(N)=O)ccn3)C2)cc1.
What is the InChIKey of 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide?
The InChIKey is BJTILUGUOUPIMC-QPTUXGOLSA-N. The full InChI is InChI=1S/C26H32N6O/c27-17-20-7-10-22(11-8-20)32-15-3-4-21(18-32)30-23-5-1-2-6-24(23)31-26-16-19(13-14-29-26)9-12-25(28)33/h7-14,16,21,23-24,30H,1-6,15,18H2,(H2,28,33)(H,29,31)/t21-,23+,24+/m0/s1.
What are the key properties of 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide?
3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide has a molecular weight of 444.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 123137517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).