2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one

C21H18ClF3N6O — CID 136652910

IUPAC2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one
SMILESCCCn1c(-c2ccc(NCc3cccc(C(F)(F)F)c3)nc2)nc2nc(Cl)[nH]c(=O)c21
InChIInChI=1S/C21H18ClF3N6O/c1-2-8-31-16-17(29-20(22)30-19(16)32)28-18(31)13-6-7-15(27-11-13)26-10-12-4-3-5-14(9-12)21(23,24)25/h3-7,9,11H,2,8,10H2,1H3,(H,26,27)(H,29,30,32)
InChIKeyWMDAEICKHVGLJZ-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.88
Rot. Bonds6

About 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one

2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one (PubChem CID 136652910) has the molecular formula C21H18ClF3N6O and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one
PubChem CID136652910
Molecular FormulaC21H18ClF3N6O
Molecular Weight462.86 g/mol
Exact Mass462.12
IUPAC Name2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one
SMILESCCCn1c(-c2ccc(NCc3cccc(C(F)(F)F)c3)nc2)nc2nc(Cl)[nH]c(=O)c21
InChIInChI=1S/C21H18ClF3N6O/c1-2-8-31-16-17(29-20(22)30-19(16)32)28-18(31)13-6-7-15(27-11-13)26-10-12-4-3-5-14(9-12)21(23,24)25/h3-7,9,11H,2,8,10H2,1H3,(H,26,27)(H,29,30,32)
InChIKeyWMDAEICKHVGLJZ-UHFFFAOYSA-N
XLogP4.88
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-7H-purin-6-one
CID 67134999
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
2-[methyl-[6-oxo-7-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-2-yl]amino]acetic acid
CID 136631839
3-ethyl-6-[[3-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidine-2,4-dione
CID 146334414
7-(2-morpholin-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3894446
1-(5-methyl-2-pyridinyl)-2-[[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 123357210
2-N-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80771252
8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395873
N-[[4-[[[5-(9-cyclopropyl-2,6-dioxo-3-propylpurin-8-yl)-2-pyridinyl]amino]methyl]phenyl]methyl]-6-fluoropyridine-3-carboxamide
CID 166760867
6-chloro-N-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102715553
N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 59803892
2-chloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 65485316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one?
The IUPAC name of 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one (CID 136652910) is 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one.
What is the SMILES notation for 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one?
The canonical SMILES for 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one is CCCn1c(-c2ccc(NCc3cccc(C(F)(F)F)c3)nc2)nc2nc(Cl)[nH]c(=O)c21.
What is the InChIKey of 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one?
The InChIKey is WMDAEICKHVGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O/c1-2-8-31-16-17(29-20(22)30-19(16)32)28-18(31)13-6-7-15(27-11-13)26-10-12-4-3-5-14(9-12)21(23,24)25/h3-7,9,11H,2,8,10H2,1H3,(H,26,27)(H,29,30,32).
What are the key properties of 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one?
2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one has a molecular weight of 462.86 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-propyl-8-[6-[[3-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-1H-purin-6-one is sourced from PubChem (CID 136652910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).