5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile

C21H22N6 — CID 86716565

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2ccncc2c1
InChIInChI=1S/C21H22N6/c22-11-21-20(26-16-6-5-14-7-8-24-12-15(14)9-16)10-17(13-25-21)27-19-4-2-1-3-18(19)23/h5-10,12-13,18-19,26-27H,1-4,23H2/t18-,19+/m0/s1
InChIKeyCAXDYMFQWUGESH-RBUKOAKNSA-N
MW358.45 g/mol
LogP3.93
Rot. Bonds4

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile (PubChem CID 86716565) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile
PubChem CID86716565
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2ccncc2c1
InChIInChI=1S/C21H22N6/c22-11-21-20(26-16-6-5-14-7-8-24-12-15(14)9-16)10-17(13-25-21)27-19-4-2-1-3-18(19)23/h5-10,12-13,18-19,26-27H,1-4,23H2/t18-,19+/m0/s1
InChIKeyCAXDYMFQWUGESH-RBUKOAKNSA-N
XLogP3.93
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile with MolForge

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Related Compounds

N-3-Pyridinyl-9-acridinamine
CID 53313
2,3-Dipyridyl-6,7-dimethylquinoxaline
CID 81109
1,6-Hexanediamine, N,N'-di-4-quinolinyl-
CID 151778
1,8-Octanediamine, N,N'-di-4-quinolinyl-
CID 151780
1,10-Decanediamine, N,N'-di-4-quinolinyl-
CID 151782
3-N-[(2S)-2-amino-3-(1H-indol-3-yl)propyl]-5-N-(isoquinolin-5-yl)pyridine-3,5-diamine
CID 10173098
N'-[[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 57345320
Aak1-IN-2
CID 118279767
5-[(4R,9aR)-4-methyl-8-(5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192092
2-Phenylbenzo[g]quinoxaline
CID 667566
Pf-06260414
CID 76071881
1,7-Heptanediamine, N,N'-di-4-quinolinyl-
CID 151779

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile (CID 86716565) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile is N#Cc1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1ccc2ccncc2c1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile?
The InChIKey is CAXDYMFQWUGESH-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N6/c22-11-21-20(26-16-6-5-14-7-8-24-12-15(14)9-16)10-17(13-25-21)27-19-4-2-1-3-18(19)23/h5-10,12-13,18-19,26-27H,1-4,23H2/t18-,19+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(isoquinolin-7-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 86716565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).