N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide

C18H15ClN6O2 — CID 10022815

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1cccc(Cl)c1)c1cc(-c2ncnc3nc[nH]c23)c[nH]1
InChIInChI=1S/C18H15ClN6O2/c19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h1-6,8-9,14,20,26H,7H2,(H,25,27)(H,21,22,23,24)
InChIKeyROYQYOHVYANJLJ-UHFFFAOYSA-N
MW382.81 g/mol
LogP2.46
Rot. Bonds5

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide (PubChem CID 10022815) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
PubChem CID10022815
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1cccc(Cl)c1)c1cc(-c2ncnc3nc[nH]c23)c[nH]1
InChIInChI=1S/C18H15ClN6O2/c19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h1-6,8-9,14,20,26H,7H2,(H,25,27)(H,21,22,23,24)
InChIKeyROYQYOHVYANJLJ-UHFFFAOYSA-N
XLogP2.46
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide (CID 10022815) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide is O=C(NC(CO)c1cccc(Cl)c1)c1cc(-c2ncnc3nc[nH]c23)c[nH]1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is ROYQYOHVYANJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h1-6,8-9,14,20,26H,7H2,(H,25,27)(H,21,22,23,24).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 382.81 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10022815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).