2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one

C18H17BrF3N7O2 — CID 89130556

IUPAC2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESC=CN/C=C(\N)CNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1
InChIInChI=1S/C18H17BrF3N7O2/c1-2-24-6-12(23)7-25-16-26-8-13-15(28-16)29(17(30)27-13)9-10-5-11(19)3-4-14(10)31-18(20,21)22/h2-6,8,24H,1,7,9,23H2,(H,27,30)(H,25,26,28)/b12-6-
InChIKeyYEKVDQDRJNRILH-SDQBBNPISA-N
MW500.28 g/mol
LogP2.77
Rot. Bonds8

About 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one

2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (PubChem CID 89130556) has the molecular formula C18H17BrF3N7O2 and a molecular weight of 500.28 g/mol. Its IUPAC name is 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
PubChem CID89130556
Molecular FormulaC18H17BrF3N7O2
Molecular Weight500.28 g/mol
Exact Mass499.06
IUPAC Name2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESC=CN/C=C(\N)CNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1
InChIInChI=1S/C18H17BrF3N7O2/c1-2-24-6-12(23)7-25-16-26-8-13-15(28-16)29(17(30)27-13)9-10-5-11(19)3-4-14(10)31-18(20,21)22/h2-6,8,24H,1,7,9,23H2,(H,27,30)(H,25,26,28)/b12-6-
InChIKeyYEKVDQDRJNRILH-SDQBBNPISA-N
XLogP2.77
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.28
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
CID 71011244
2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42606279
9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952013
(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
CID 42605718
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 70951964
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952096
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one
CID 70951994
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
CID 59705191

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (CID 89130556) is 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is C=CN/C=C(\N)CNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1.
What is the InChIKey of 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The InChIKey is YEKVDQDRJNRILH-SDQBBNPISA-N. The full InChI is InChI=1S/C18H17BrF3N7O2/c1-2-24-6-12(23)7-25-16-26-8-13-15(28-16)29(17(30)27-13)9-10-5-11(19)3-4-14(10)31-18(20,21)22/h2-6,8,24H,1,7,9,23H2,(H,27,30)(H,25,26,28)/b12-6-.
What are the key properties of 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one has a molecular weight of 500.28 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 89130556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).