9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C21H26F3N7O2 — CID 70952013

IUPAC9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESCC(C)Nc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)c1
InChIInChI=1S/C21H26F3N7O2/c1-12(2)28-15-3-4-17(33-21(22,23)24)14(7-15)11-31-18-16(29-20(31)32)10-27-19(30-18)26-9-13-5-6-25-8-13/h3-4,7,10,12-13,25,28H,5-6,8-9,11H2,1-2H3,(H,29,32)(H,26,27,30)/t13-/m1/s1
InChIKeyDDCUQRBKFKOQFE-CYBMUJFWSA-N
MW465.48 g/mol
LogP2.91
Rot. Bonds8

About 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 70952013) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID70952013
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Name9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESCC(C)Nc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)c1
InChIInChI=1S/C21H26F3N7O2/c1-12(2)28-15-3-4-17(33-21(22,23)24)14(7-15)11-31-18-16(29-20(31)32)10-27-19(30-18)26-9-13-5-6-25-8-13/h3-4,7,10,12-13,25,28H,5-6,8-9,11H2,1-2H3,(H,29,32)(H,26,27,30)/t13-/m1/s1
InChIKeyDDCUQRBKFKOQFE-CYBMUJFWSA-N
XLogP2.91
TPSA108.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 70952013) is 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is CC(C)Nc1ccc(OC(F)(F)F)c(Cn2c(=O)[nH]c3cnc(NC[C@@H]4CCNC4)nc32)c1.
What is the InChIKey of 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is DDCUQRBKFKOQFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c1-12(2)28-15-3-4-17(33-21(22,23)24)14(7-15)11-31-18-16(29-20(31)32)10-27-19(30-18)26-9-13-5-6-25-8-13/h3-4,7,10,12-13,25,28H,5-6,8-9,11H2,1-2H3,(H,29,32)(H,26,27,30)/t13-/m1/s1.
What are the key properties of 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 465.48 g/mol, XLogP of 2.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 70952013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).