1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile

C27H32N6 — CID 130450706

IUPAC1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(NCCC(c2ccccc2)c2cc(N)nc(N)c2N)CC1
InChIInChI=1S/C27H32N6/c28-18-27(20-9-5-2-6-10-20)14-11-21(12-15-27)32-16-13-22(19-7-3-1-4-8-19)23-17-24(29)33-26(31)25(23)30/h1-10,17,21-22,32H,11-16,30H2,(H4,29,31,33)
InChIKeyHLQQPAZGZSFFRT-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.34
Rot. Bonds7

About 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile

1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile (PubChem CID 130450706) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile
PubChem CID130450706
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(NCCC(c2ccccc2)c2cc(N)nc(N)c2N)CC1
InChIInChI=1S/C27H32N6/c28-18-27(20-9-5-2-6-10-20)14-11-21(12-15-27)32-16-13-22(19-7-3-1-4-8-19)23-17-24(29)33-26(31)25(23)30/h1-10,17,21-22,32H,11-16,30H2,(H4,29,31,33)
InChIKeyHLQQPAZGZSFFRT-UHFFFAOYSA-N
XLogP4.34
TPSA126.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-6-[4-(1-benzylpiperidin-4-yl)butylamino]-4-phenylpyridine-3,5-dicarbonitrile
CID 70693341
2-Amino-6-phenyl-4-piperidin-3-ylpyridine-3-carbonitrile
CID 44392957
2-Amino-4-[4-(dimethylamino)phenyl]-6-phenylpyridine-3-carbonitrile
CID 3351838
2-[[(1R,2S)-2-aminocyclohexyl]amino]-6-(3-methylanilino)pyridine-3-carbonitrile
CID 155525161
4-Phenyl-3-phenyldiazenylpyridine-2,6-diamine
CID 178312609
3-[(4-Benzylphenyl)diazenyl]pyridine-2,6-diamine
CID 178314709
2-Amino-6-[4-(dimethylamino)phenyl]-4-phenylpyridine-3-carbonitrile
CID 856277
6-[[(3S,4S)-1-benzyl-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 24850852
2-Amino-4-phenyl-6-phenylaminopyridine-3,5-dicarbonitrile
CID 14269326
2,6-Bis(benzylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 86127447
2-[(4-Benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile
CID 155556269
4-[2-[3-(3-Fluorophenyl)phenyl]ethyl]pyridine-2,3,6-triamine
CID 126680558

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile (CID 130450706) is 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile is N#CC1(c2ccccc2)CCC(NCCC(c2ccccc2)c2cc(N)nc(N)c2N)CC1.
What is the InChIKey of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile?
The InChIKey is HLQQPAZGZSFFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c28-18-27(20-9-5-2-6-10-20)14-11-21(12-15-27)32-16-13-22(19-7-3-1-4-8-19)23-17-24(29)33-26(31)25(23)30/h1-10,17,21-22,32H,11-16,30H2,(H4,29,31,33).
What are the key properties of 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile?
1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile has a molecular weight of 440.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[3-phenyl-3-(2,3,6-triamino-4-pyridinyl)propyl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 130450706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).