6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile

C22H20N6O2S — CID 58115919

IUPAC6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2cnc[nH]2)c(C#N)c1-c1ccc(O[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C22H20N6O2S/c1-25-20-19(13-5-7-15(8-6-13)30-18-4-2-3-17(18)29)16(9-23)22(28-21(20)24)31-11-14-10-26-12-27-14/h5-8,10,12,17-18,29H,2-4,11H2,(H2,24,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyVWCCGAQBMSXYJP-ROUUACIJSA-N
MW432.51 g/mol
LogP4.06
Rot. Bonds6

About 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile

6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile (PubChem CID 58115919) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile
PubChem CID58115919
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2cnc[nH]2)c(C#N)c1-c1ccc(O[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C22H20N6O2S/c1-25-20-19(13-5-7-15(8-6-13)30-18-4-2-3-17(18)29)16(9-23)22(28-21(20)24)31-11-14-10-26-12-27-14/h5-8,10,12,17-18,29H,2-4,11H2,(H2,24,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyVWCCGAQBMSXYJP-ROUUACIJSA-N
XLogP4.06
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 58115904
6-amino-4-[4-[(1S,2S)-2-hydroxycyclohexyl]oxyphenyl]-5-isocyano-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 58115944
6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile
CID 58115926
6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 58284308
6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile
CID 58284306
6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
CID 58284277
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-(4-hydroxyoxolan-3-yl)oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844662
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844663
2-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25183977
methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 58284302
6-amino-4-[4-(2-azidoethoxy)phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
CID 59202001
6-amino-4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
CID 59201897

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile (CID 58115919) is 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2cnc[nH]2)c(C#N)c1-c1ccc(O[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile?
The InChIKey is VWCCGAQBMSXYJP-ROUUACIJSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-25-20-19(13-5-7-15(8-6-13)30-18-4-2-3-17(18)29)16(9-23)22(28-21(20)24)31-11-14-10-26-12-27-14/h5-8,10,12,17-18,29H,2-4,11H2,(H2,24,28)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile?
6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile has a molecular weight of 432.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-(1H-imidazol-5-ylmethylsulfanyl)-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58115919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).