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

C18H19F3N6O2 — CID 24764469

IUPAC2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)29-14-4-2-1-3-12(14)10-27-15-13(25-17(27)28)9-24-16(26-15)23-8-11-5-6-22-7-11/h1-4,9,11,22H,5-8,10H2,(H,25,28)(H,23,24,26)/t11-/m1/s1
InChIKeyPNQSEVRUOUYXCQ-LLVKDONJSA-N
MW408.38 g/mol
LogP2.09
Rot. Bonds6

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

2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (PubChem CID 24764469) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
PubChem CID24764469
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)29-14-4-2-1-3-12(14)10-27-15-13(25-17(27)28)9-24-16(26-15)23-8-11-5-6-22-7-11/h1-4,9,11,22H,5-8,10H2,(H,25,28)(H,23,24,26)/t11-/m1/s1
InChIKeyPNQSEVRUOUYXCQ-LLVKDONJSA-N
XLogP2.09
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

PKC-theta inhibitor
CID 10253430
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-(trifluoromethoxy)phenyl)-7H-purin-8(9H)-one
CID 16064570
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylamino)-7H-purin-8(9H)-one
CID 44564568
7-(2,6-difluorobenzyl)-2-(2-(dimethylamino)ethylamino)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564569
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 44564881
2-(cyclopropylamino)-7-(2-methoxybenzyl)-9-phenyl-7H-purin-8(9H)-one
CID 44564883
2-(cyclopropylamino)-9-(3-fluorophenyl)-7-(2-methoxybenzyl)-7H-purin-8(9H)-one
CID 44564926

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (CID 24764469) is 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@@H]3CCNC3)nc2n1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The InChIKey is PNQSEVRUOUYXCQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-18(20,21)29-14-4-2-1-3-12(14)10-27-15-13(25-17(27)28)9-24-16(26-15)23-8-11-5-6-22-7-11/h1-4,9,11,22H,5-8,10H2,(H,25,28)(H,23,24,26)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one has a molecular weight of 408.38 g/mol, XLogP of 2.09, 6 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-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 24764469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).