N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C23H23N7O2 — CID 57403897

IUPACN-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H23N7O2/c1-32-18-9-7-15(8-10-18)19-20-21(25-14-24-20)29-22(28-19)26-16-5-4-6-17(13-16)27-23(31)30-11-2-3-12-30/h4-10,13-14H,2-3,11-12H2,1H3,(H,27,31)(H2,24,25,26,28,29)
InChIKeyNOPCAKBAGRGZNL-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.40
Rot. Bonds5

About N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 57403897) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID57403897
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC NameN-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H23N7O2/c1-32-18-9-7-15(8-10-18)19-20-21(25-14-24-20)29-22(28-19)26-16-5-4-6-17(13-16)27-23(31)30-11-2-3-12-30/h4-10,13-14H,2-3,11-12H2,1H3,(H,27,31)(H2,24,25,26,28,29)
InChIKeyNOPCAKBAGRGZNL-UHFFFAOYSA-N
XLogP4.40
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 57403897) is N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3nc[nH]c23)cc1.
What is the InChIKey of N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is NOPCAKBAGRGZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-32-18-9-7-15(8-10-18)19-20-21(25-14-24-20)29-22(28-19)26-16-5-4-6-17(13-16)27-23(31)30-11-2-3-12-30/h4-10,13-14H,2-3,11-12H2,1H3,(H,27,31)(H2,24,25,26,28,29).
What are the key properties of N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 57403897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).