2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one

C19H21F3N6O2 — CID 42605608

IUPAC2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1ccccc1COC(F)(F)F
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)30-11-14-4-2-1-3-13(14)10-28-16-15(26-18(28)29)9-25-17(27-16)24-8-12-5-6-23-7-12/h1-4,9,12,23H,5-8,10-11H2,(H,26,29)(H,24,25,27)/t12-/m1/s1
InChIKeyJXTUNBZCQWLFSY-GFCCVEGCSA-N
MW422.41 g/mol
LogP2.23
Rot. Bonds7

About 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one

2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 42605608) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID42605608
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1ccccc1COC(F)(F)F
InChIInChI=1S/C19H21F3N6O2/c20-19(21,22)30-11-14-4-2-1-3-13(14)10-28-16-15(26-18(28)29)9-25-17(27-16)24-8-12-5-6-23-7-12/h1-4,9,12,23H,5-8,10-11H2,(H,26,29)(H,24,25,27)/t12-/m1/s1
InChIKeyJXTUNBZCQWLFSY-GFCCVEGCSA-N
XLogP2.23
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one (CID 42605608) is 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1ccccc1COC(F)(F)F.
What is the InChIKey of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is JXTUNBZCQWLFSY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c20-19(21,22)30-11-14-4-2-1-3-13(14)10-28-16-15(26-18(28)29)9-25-17(27-16)24-8-12-5-6-23-7-12/h1-4,9,12,23H,5-8,10-11H2,(H,26,29)(H,24,25,27)/t12-/m1/s1.
What are the key properties of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 422.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 42605608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).