4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile

C20H19ClN4OS — CID 89263421

IUPAC4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile
SMILESCSc1c(C#N)c(-c2ccc(N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C20H19ClN4OS/c1-12-18(14-3-5-16(23)6-4-14)17(8-22)20(27-2)25(12)10-13-7-15(11-26)19(21)24-9-13/h3-7,9,26H,10-11,23H2,1-2H3
InChIKeyNWRACEJIVKLVBN-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.23
Rot. Bonds5

About 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile

4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile (PubChem CID 89263421) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile
PubChem CID89263421
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile
SMILESCSc1c(C#N)c(-c2ccc(N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C20H19ClN4OS/c1-12-18(14-3-5-16(23)6-4-14)17(8-22)20(27-2)25(12)10-13-7-15(11-26)19(21)24-9-13/h3-7,9,26H,10-11,23H2,1-2H3
InChIKeyNWRACEJIVKLVBN-UHFFFAOYSA-N
XLogP4.23
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile?
The IUPAC name of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile (CID 89263421) is 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile?
The canonical SMILES for 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile is CSc1c(C#N)c(-c2ccc(N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile?
The InChIKey is NWRACEJIVKLVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-12-18(14-3-5-16(23)6-4-14)17(8-22)20(27-2)25(12)10-13-7-15(11-26)19(21)24-9-13/h3-7,9,26H,10-11,23H2,1-2H3.
What are the key properties of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile?
4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile has a molecular weight of 398.92 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile is sourced from PubChem (CID 89263421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).