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

C22H24ClN5O — CID 89263441

IUPAC4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile
SMILESCc1c(-c2ccc(N)cc2)c(C#N)c(CN(C)C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C22H24ClN5O/c1-14-21(16-4-6-18(25)7-5-16)19(9-24)20(12-27(2)3)28(14)11-15-8-17(13-29)22(23)26-10-15/h4-8,10,29H,11-13,25H2,1-3H3
InChIKeyIUWKBFGFJHLVBC-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.57
Rot. Bonds6

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

4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile (PubChem CID 89263441) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile
PubChem CID89263441
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile
SMILESCc1c(-c2ccc(N)cc2)c(C#N)c(CN(C)C)n1Cc1cnc(Cl)c(CO)c1
InChIInChI=1S/C22H24ClN5O/c1-14-21(16-4-6-18(25)7-5-16)19(9-24)20(12-27(2)3)28(14)11-15-8-17(13-29)22(23)26-10-15/h4-8,10,29H,11-13,25H2,1-3H3
InChIKeyIUWKBFGFJHLVBC-UHFFFAOYSA-N
XLogP3.57
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.57
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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Related Compounds

4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-5-methyl-2-methylsulfanylpyrrole-3-carbonitrile
CID 89263421
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile;hydrobromide
CID 24782484
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
CID 86621758
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
CID 143243767
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
CID 24784198
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyano-2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 59765531
tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
CID 59765510
propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
CID 143243764
but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
CID 142260889
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839
[2-chloro-5-(3,4-dichlorophenyl)-3-pyridinyl]methanol
CID 119006015
[2-chloro-5-(2,3,4,5,6-pentachlorophenyl)-3-pyridinyl]methanol
CID 134619774

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile?
The IUPAC name of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile (CID 89263441) is 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile?
The canonical SMILES for 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile is Cc1c(-c2ccc(N)cc2)c(C#N)c(CN(C)C)n1Cc1cnc(Cl)c(CO)c1.
What is the InChIKey of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile?
The InChIKey is IUWKBFGFJHLVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-14-21(16-4-6-18(25)7-5-16)19(9-24)20(12-27(2)3)28(14)11-15-8-17(13-29)22(23)26-10-15/h4-8,10,29H,11-13,25H2,1-3H3.
What are the key properties of 4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile?
4-(4-aminophenyl)-1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile has a molecular weight of 409.92 g/mol, XLogP of 3.57, 6 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]-2-[(dimethylamino)methyl]-5-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 89263441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).