2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile

C22H19N5OS — CID 135146876

IUPAC2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1Nc1nccc2cc(CNCCO)cnc12
InChIInChI=1S/C22H19N5OS/c23-11-18-19(16-4-2-1-3-5-16)14-29-22(18)27-21-20-17(6-7-25-21)10-15(13-26-20)12-24-8-9-28/h1-7,10,13-14,24,28H,8-9,12H2,(H,25,27)
InChIKeyJGNYSVJOARCSHJ-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.06
Rot. Bonds7

About 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile

2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile (PubChem CID 135146876) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile
PubChem CID135146876
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1Nc1nccc2cc(CNCCO)cnc12
InChIInChI=1S/C22H19N5OS/c23-11-18-19(16-4-2-1-3-5-16)14-29-22(18)27-21-20-17(6-7-25-21)10-15(13-26-20)12-24-8-9-28/h1-7,10,13-14,24,28H,8-9,12H2,(H,25,27)
InChIKeyJGNYSVJOARCSHJ-UHFFFAOYSA-N
XLogP4.06
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylaminomethyl)-N-(2-methyl-3-phenylphenyl)-1,7-naphthyridin-8-amine
CID 146304542
2-[[8-[3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]methylamino]acetic acid
CID 139573258
3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270987
2-cyano-N-(3-cyano-4-phenylthiophen-2-yl)acetamide
CID 46731752
2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-phenylpyridine-3-carbonitrile
CID 164912147
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
CID 126539633
2-anilino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 13398047
N-[2-chloro-3-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
CID 135146181
2-(hydroxymethyl)-4-phenylpyridine-3-carbonitrile
CID 70704184
3-[2-[4-[3-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2,3-dihydroindole-1-carbonyl]-4,6,7,7a-tetrahydro-3aH-[1,3]thiazolo[5,4-c]pyridin-5-yl]propanoic acid
CID 139573540
2-[[8-(2-methyl-3-phenylanilino)imidazo[1,5-a]pyrimidin-3-yl]methylamino]ethanol
CID 146339448
2-[[7-bromo-2-(2-methyl-3-phenylphenyl)indazol-5-yl]methylamino]ethanol
CID 146342465

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile (CID 135146876) is 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile is N#Cc1c(-c2ccccc2)csc1Nc1nccc2cc(CNCCO)cnc12.
What is the InChIKey of 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile?
The InChIKey is JGNYSVJOARCSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c23-11-18-19(16-4-2-1-3-5-16)14-29-22(18)27-21-20-17(6-7-25-21)10-15(13-26-20)12-24-8-9-28/h1-7,10,13-14,24,28H,8-9,12H2,(H,25,27).
What are the key properties of 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile?
2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile has a molecular weight of 401.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 135146876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).