N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol

C30H37N9O2 — CID 170715289

IUPACN-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol
SMILESCN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCCC4)cccc23)n1.Nc1cccc(O)c1
InChIInChI=1S/C24H30N8O.C6H7NO/c1-15-12-28-24(30-20(25)11-16(2)26-3)31-22(15)18-13-27-23-17(18)7-6-8-19(23)29-21(33)14-32-9-4-5-10-32;7-5-2-1-3-6(8)4-5/h6-8,11-13,26-27H,4-5,9-10,14H2,1-3H3,(H,29,33)(H2,25,28,30,31);1-4,8H,7H2/b16-11-;
InChIKeyLJHBBLQLAVITQM-MWVRIADDSA-N
MW555.69 g/mol
LogP4.05
Rot. Bonds7

About N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol

N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol (PubChem CID 170715289) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol.

Molecular Properties

Compound NameN-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol
PubChem CID170715289
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC NameN-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol
SMILESCN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCCC4)cccc23)n1.Nc1cccc(O)c1
InChIInChI=1S/C24H30N8O.C6H7NO/c1-15-12-28-24(30-20(25)11-16(2)26-3)31-22(15)18-13-27-23-17(18)7-6-8-19(23)29-21(33)14-32-9-4-5-10-32;7-5-2-1-3-6(8)4-5/h6-8,11-13,26-27H,4-5,9-10,14H2,1-3H3,(H,29,33)(H2,25,28,30,31);1-4,8H,7H2/b16-11-;
InChIKeyLJHBBLQLAVITQM-MWVRIADDSA-N
XLogP4.05
TPSA170.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-(4-phenylphenoxy)pyrrolidin-1-yl]acetamide
CID 170715134
N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[3-[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]oxypyrrolidin-1-yl]acetamide
CID 170715108
N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
CID 170715397
5-amino-2-chloro-1H-pyrimidin-6-one;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-pyrrolidin-1-ylacetaldehyde
CID 170715301
[1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoroprop-1-enyl]-N-methylidenecarbamimidate;N-methylmethanamine
CID 170715318
[(3S)-1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] (Z)-N-methyl-3-(methylideneamino)prop-2-enimidate;methanamine
CID 170715129
[1-[2-[[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]amino]-2-oxoethyl]pyrrolidin-3-yl] N'-[(E)-2-fluoro-2-phenylethenyl]-N-methylidenecarbamimidate;N-methylmethanamine
CID 170715311
N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[6-[2-(dimethylamino)ethylamino]pyrazin-2-yl]oxypyrrolidin-1-yl]acetamide
CID 174177093
N-[3-[2-[[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-[4-[benzyl(methyl)amino]-5-fluoropyrimidin-2-yl]oxypyrrolidin-1-yl]acetamide
CID 174176940
(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(methylamino)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide;2-[3-(5-pyridin-4-ylpyrimidin-2-yl)oxypyrrolidin-1-yl]acetaldehyde
CID 170715340
(Z)-N'-[4-[7-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]-3-(methylamino)but-2-enimidamide
CID 170715239
2-(butylamino)-1H-pyrimidin-6-one;formamide;(Z)-3-(methylamino)-N'-[5-methyl-4-[7-(pyrrolidin-1-ylmethyl)-1H-indol-3-yl]pyrimidin-2-yl]but-2-enimidamide
CID 170715167

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol?
The IUPAC name of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol (CID 170715289) is N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol.
What is the SMILES notation for N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol?
The canonical SMILES for N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol is CN/C(C)=C\C(N)=N/c1ncc(C)c(-c2c[nH]c3c(NC(=O)CN4CCCC4)cccc23)n1.Nc1cccc(O)c1.
What is the InChIKey of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol?
The InChIKey is LJHBBLQLAVITQM-MWVRIADDSA-N. The full InChI is InChI=1S/C24H30N8O.C6H7NO/c1-15-12-28-24(30-20(25)11-16(2)26-3)31-22(15)18-13-27-23-17(18)7-6-8-19(23)29-21(33)14-32-9-4-5-10-32;7-5-2-1-3-6(8)4-5/h6-8,11-13,26-27H,4-5,9-10,14H2,1-3H3,(H,29,33)(H2,25,28,30,31);1-4,8H,7H2/b16-11-;.
What are the key properties of N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol?
N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol has a molecular weight of 555.69 g/mol, XLogP of 4.05, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(E)-[(Z)-1-amino-3-(methylamino)but-2-enylidene]amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-pyrrolidin-1-ylacetamide;3-aminophenol is sourced from PubChem (CID 170715289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).