4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile

C17H19N5 — CID 176991303

IUPAC4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNC[C@H]2CNc3cccnc3N2)cc1
InChIInChI=1S/C17H19N5/c18-10-14-5-3-13(4-6-14)7-9-19-11-15-12-21-16-2-1-8-20-17(16)22-15/h1-6,8,15,19,21H,7,9,11-12H2,(H,20,22)/t15-/m0/s1
InChIKeyUVJOUWXTIIOWEO-HNNXBMFYSA-N
MW293.37 g/mol
LogP1.99
Rot. Bonds5

About 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile

4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 176991303) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile
PubChem CID176991303
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNC[C@H]2CNc3cccnc3N2)cc1
InChIInChI=1S/C17H19N5/c18-10-14-5-3-13(4-6-14)7-9-19-11-15-12-21-16-2-1-8-20-17(16)22-15/h1-6,8,15,19,21H,7,9,11-12H2,(H,20,22)/t15-/m0/s1
InChIKeyUVJOUWXTIIOWEO-HNNXBMFYSA-N
XLogP1.99
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[phenyl(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990480
4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990216
2-[4-phenylmethoxy-3-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]phenyl]acetic acid
CID 176991790
2-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-ethylbenzonitrile
CID 177174820
4-[2-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile;benzene
CID 176991721
4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile
CID 176991518
benzene;2-[3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-5-hydroxybenzonitrile
CID 176990941
benzene;4-[2-[[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methylamino]ethyl]benzonitrile
CID 176991579
2-chloro-5-[(3R)-3-[[2-(4-cyanophenyl)ethylamino]methyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]-N-cyclopropylbenzamide
CID 176991784
2-[3-[1-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-ylmethylamino)propan-2-yl]phenyl]acetic acid
CID 176990201
(Z)-3-methylimino-2-[(3S)-3-[[2-(6-methyl-3-pyridinyl)ethylamino]methyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl]prop-1-en-1-amine
CID 176991225
4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
CID 177174626

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile (CID 176991303) is 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile is N#Cc1ccc(CCNC[C@H]2CNc3cccnc3N2)cc1.
What is the InChIKey of 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile?
The InChIKey is UVJOUWXTIIOWEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5/c18-10-14-5-3-13(4-6-14)7-9-19-11-15-12-21-16-2-1-8-20-17(16)22-15/h1-6,8,15,19,21H,7,9,11-12H2,(H,20,22)/t15-/m0/s1.
What are the key properties of 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile?
4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 176991303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).