N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide

C21H21ClN6O2 — CID 10071034

IUPACN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide
SMILESCCCc1nc2ncnc(-c3c[nH]c(C(=O)NC(CO)c4cccc(Cl)c4)c3)c2[nH]1
InChIInChI=1S/C21H21ClN6O2/c1-2-4-17-27-19-18(24-11-25-20(19)28-17)13-8-15(23-9-13)21(30)26-16(10-29)12-5-3-6-14(22)7-12/h3,5-9,11,16,23,29H,2,4,10H2,1H3,(H,26,30)(H,24,25,27,28)
InChIKeyZNZURRFCNBFUIJ-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.42
Rot. Bonds7

About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide (PubChem CID 10071034) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide
PubChem CID10071034
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC NameN-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide
SMILESCCCc1nc2ncnc(-c3c[nH]c(C(=O)NC(CO)c4cccc(Cl)c4)c3)c2[nH]1
InChIInChI=1S/C21H21ClN6O2/c1-2-4-17-27-19-18(24-11-25-20(19)28-17)13-8-15(23-9-13)21(30)26-16(10-29)12-5-3-6-14(22)7-12/h3,5-9,11,16,23,29H,2,4,10H2,1H3,(H,26,30)(H,24,25,27,28)
InChIKeyZNZURRFCNBFUIJ-UHFFFAOYSA-N
XLogP3.42
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.42
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-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide (CID 10071034) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide is CCCc1nc2ncnc(-c3c[nH]c(C(=O)NC(CO)c4cccc(Cl)c4)c3)c2[nH]1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is ZNZURRFCNBFUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-2-4-17-27-19-18(24-11-25-20(19)28-17)13-8-15(23-9-13)21(30)26-16(10-29)12-5-3-6-14(22)7-12/h3,5-9,11,16,23,29H,2,4,10H2,1H3,(H,26,30)(H,24,25,27,28).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 3.42, 7 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-(8-propyl-7H-purin-6-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10071034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).