N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane

C28H29ClN6O2 — CID 178057018

IUPACN-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
SMILESCC.Cc1cnc(Nc2ccc3occc3c2)nc1-c1c[nH]c(C(=O)NC(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H23ClN6O2.C2H6/c1-15-13-30-26(31-20-5-6-23-17(10-20)7-8-35-23)33-24(15)18-11-21(29-14-18)25(34)32-22(12-28)16-3-2-4-19(27)9-16;1-2/h2-11,13-14,22,29H,12,28H2,1H3,(H,32,34)(H,30,31,33);1-2H3
InChIKeyWRUDLAQJDXWIJX-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.38
Rot. Bonds7

About N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane

N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane (PubChem CID 178057018) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
PubChem CID178057018
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC NameN-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
SMILESCC.Cc1cnc(Nc2ccc3occc3c2)nc1-c1c[nH]c(C(=O)NC(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C26H23ClN6O2.C2H6/c1-15-13-30-26(31-20-5-6-23-17(10-20)7-8-35-23)33-24(15)18-11-21(29-14-18)25(34)32-22(12-28)16-3-2-4-19(27)9-16;1-2/h2-11,13-14,22,29H,12,28H2,1H3,(H,32,34)(H,30,31,33);1-2H3
InChIKeyWRUDLAQJDXWIJX-UHFFFAOYSA-N
XLogP6.38
TPSA121.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91180303
[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
CID 11613409
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate
CID 91899422
[(2R)-2-[[4-[5-[[2-[(2S)-2-amino-3-methylbutanoyl]oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate
CID 68852948
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 58612117
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 91899400
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
4-[(2S)-2-[[4-[5-[[(1S)-2-(3-carboxylatopropanoyloxy)-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butoxy]-4-oxobutanoate
CID 91899408
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[(2S)-3-methyl-2-(methylamino)butanoyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate
CID 91899413

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane?
The IUPAC name of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane (CID 178057018) is N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane.
What is the SMILES notation for N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane?
The canonical SMILES for N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane is CC.Cc1cnc(Nc2ccc3occc3c2)nc1-c1c[nH]c(C(=O)NC(CN)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane?
The InChIKey is WRUDLAQJDXWIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2.C2H6/c1-15-13-30-26(31-20-5-6-23-17(10-20)7-8-35-23)33-24(15)18-11-21(29-14-18)25(34)32-22(12-28)16-3-2-4-19(27)9-16;1-2/h2-11,13-14,22,29H,12,28H2,1H3,(H,32,34)(H,30,31,33);1-2H3.
What are the key properties of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane?
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane has a molecular weight of 517.03 g/mol, XLogP of 6.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane is sourced from PubChem (CID 178057018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).