4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile

C23H23N5S — CID 167429635

IUPAC4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile
SMILESN#Cc1ccc(-c2ccc(CCN)cc2)c(Sc2cnnc(N3CCCC3)c2)c1
InChIInChI=1S/C23H23N5S/c24-10-9-17-3-6-19(7-4-17)21-8-5-18(15-25)13-22(21)29-20-14-23(27-26-16-20)28-11-1-2-12-28/h3-8,13-14,16H,1-2,9-12,24H2
InChIKeyAJWZNXHZTJDEKV-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.27
Rot. Bonds6

About 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile

4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile (PubChem CID 167429635) has the molecular formula C23H23N5S and a molecular weight of 401.54 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile
PubChem CID167429635
Molecular FormulaC23H23N5S
Molecular Weight401.54 g/mol
Exact Mass401.17
IUPAC Name4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile
SMILESN#Cc1ccc(-c2ccc(CCN)cc2)c(Sc2cnnc(N3CCCC3)c2)c1
InChIInChI=1S/C23H23N5S/c24-10-9-17-3-6-19(7-4-17)21-8-5-18(15-25)13-22(21)29-20-14-23(27-26-16-20)28-11-1-2-12-28/h3-8,13-14,16H,1-2,9-12,24H2
InChIKeyAJWZNXHZTJDEKV-UHFFFAOYSA-N
XLogP4.27
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[4-(2-aminoethyl)phenyl]-3-(6-cyclopentylpyridazin-4-yl)oxybenzonitrile
CID 167429626
4-[4-(2-aminoethyl)phenyl]-3-[6-(3,3-dimethylbutoxy)pyridazin-4-yl]oxybenzonitrile
CID 167429133
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334
4-[4-(2-aminoethyl)phenyl]-3-(3-cyclopropyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429583
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
2-[4-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine
CID 96669830
5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
CID 167429979
4-[4-(2-aminoethyl)phenyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167428922
4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 167429610
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
CID 156891578
4-[4-(2-aminoethyl)phenyl]-3-[2-methyl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]oxybenzonitrile
CID 167429648

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile (CID 167429635) is 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile is N#Cc1ccc(-c2ccc(CCN)cc2)c(Sc2cnnc(N3CCCC3)c2)c1.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile?
The InChIKey is AJWZNXHZTJDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5S/c24-10-9-17-3-6-19(7-4-17)21-8-5-18(15-25)13-22(21)29-20-14-23(27-26-16-20)28-11-1-2-12-28/h3-8,13-14,16H,1-2,9-12,24H2.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile?
4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile has a molecular weight of 401.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-3-(6-pyrrolidin-1-ylpyridazin-4-yl)sulfanylbenzonitrile is sourced from PubChem (CID 167429635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).