N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C23H21N7O3 — CID 70685596

IUPACN-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3[nH]cnc3n2)c1)N1CCCC1
InChIInChI=1S/C23H21N7O3/c31-23(30-8-1-2-9-30)27-16-5-3-4-15(11-16)26-22-28-19(20-21(29-22)25-12-24-20)14-6-7-17-18(10-14)33-13-32-17/h3-7,10-12H,1-2,8-9,13H2,(H,27,31)(H2,24,25,26,28,29)
InChIKeyPJGYCXFVNUACJA-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.12
Rot. Bonds4

About N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 70685596) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID70685596
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC NameN-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3[nH]cnc3n2)c1)N1CCCC1
InChIInChI=1S/C23H21N7O3/c31-23(30-8-1-2-9-30)27-16-5-3-4-15(11-16)26-22-28-19(20-21(29-22)25-12-24-20)14-6-7-17-18(10-14)33-13-32-17/h3-7,10-12H,1-2,8-9,13H2,(H,27,31)(H2,24,25,26,28,29)
InChIKeyPJGYCXFVNUACJA-UHFFFAOYSA-N
XLogP4.12
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 70685596) is N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3[nH]cnc3n2)c1)N1CCCC1.
What is the InChIKey of N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is PJGYCXFVNUACJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c31-23(30-8-1-2-9-30)27-16-5-3-4-15(11-16)26-22-28-19(20-21(29-22)25-12-24-20)14-6-7-17-18(10-14)33-13-32-17/h3-7,10-12H,1-2,8-9,13H2,(H,27,31)(H2,24,25,26,28,29).
What are the key properties of N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(1,3-benzodioxol-5-yl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70685596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).