(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane

C28H39ClN8 — CID 163374917

IUPAC(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane
SMILESCC.Cc1ccc(Cl)c(/N=C(N)/C(=C/N)C(=N/C2CCC(N)C2(C)C)/c2cc(-c3cnn(C)c3)c[nH]2)c1
InChIInChI=1S/C26H33ClN8.C2H6/c1-15-5-6-19(27)20(9-15)33-25(30)18(11-28)24(34-23-8-7-22(29)26(23,2)3)21-10-16(12-31-21)17-13-32-35(4)14-17;1-2/h5-6,9-14,22-23,31H,7-8,28-29H2,1-4H3,(H2,30,33);1-2H3/b18-11+,34-24-;
InChIKeyLAKYWQYGSBLDGJ-NDNCIZEQSA-N
MW523.13 g/mol
LogP5.24
Rot. Bonds6

About (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane

(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane (PubChem CID 163374917) has the molecular formula C28H39ClN8 and a molecular weight of 523.13 g/mol. Its IUPAC name is (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane.

Molecular Properties

Compound Name(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane
PubChem CID163374917
Molecular FormulaC28H39ClN8
Molecular Weight523.13 g/mol
Exact Mass522.30
IUPAC Name(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane
SMILESCC.Cc1ccc(Cl)c(/N=C(N)/C(=C/N)C(=N/C2CCC(N)C2(C)C)/c2cc(-c3cnn(C)c3)c[nH]2)c1
InChIInChI=1S/C26H33ClN8.C2H6/c1-15-5-6-19(27)20(9-15)33-25(30)18(11-28)24(34-23-8-7-22(29)26(23,2)3)21-10-16(12-31-21)17-13-32-35(4)14-17;1-2/h5-6,9-14,22-23,31H,7-8,28-29H2,1-4H3,(H2,30,33);1-2H3/b18-11+,34-24-;
InChIKeyLAKYWQYGSBLDGJ-NDNCIZEQSA-N
XLogP5.24
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.13
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375931
N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
CID 167161472
[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 121498462
N'-(2-chlorophenyl)-4-(cyclopentylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375995
2-(2-chlorophenyl)-N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]acetamide;formamide
CID 172629982
6-(2,5-dichlorophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 118711400
cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161353
methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline
CID 153387358
4-(4-fluorophenyl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 121196309
4-(4-chloro-1H-pyrrol-3-yl)-1-methylpyrazole
CID 144831547
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane?
The IUPAC name of (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane (CID 163374917) is (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane.
What is the SMILES notation for (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane?
The canonical SMILES for (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane is CC.Cc1ccc(Cl)c(/N=C(N)/C(=C/N)C(=N/C2CCC(N)C2(C)C)/c2cc(-c3cnn(C)c3)c[nH]2)c1.
What is the InChIKey of (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane?
The InChIKey is LAKYWQYGSBLDGJ-NDNCIZEQSA-N. The full InChI is InChI=1S/C26H33ClN8.C2H6/c1-15-5-6-19(27)20(9-15)33-25(30)18(11-28)24(34-23-8-7-22(29)26(23,2)3)21-10-16(12-31-21)17-13-32-35(4)14-17;1-2/h5-6,9-14,22-23,31H,7-8,28-29H2,1-4H3,(H2,30,33);1-2H3/b18-11+,34-24-;.
What are the key properties of (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane?
(E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane has a molecular weight of 523.13 g/mol, XLogP of 5.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N-(3-amino-2,2-dimethylcyclopentyl)-C-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]carbonimidoyl]-N'-(2-chloro-5-methylphenyl)prop-2-enimidamide;ethane is sourced from PubChem (CID 163374917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).