N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine

C17H17F2N5S — CID 139423295

IUPACN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine
SMILESCCn1cnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SC)nc21
InChIInChI=1S/C17H17F2N5S/c1-3-24-8-20-14-15(22-17(25-2)23-16(14)24)21-13-7-10(13)9-4-5-11(18)12(19)6-9/h4-6,8,10,13H,3,7H2,1-2H3,(H,21,22,23)/t10-,13+/m0/s1
InChIKeyZSJWEFFNQOLIEU-GXFFZTMASA-N
MW361.42 g/mol
LogP3.81
Rot. Bonds5

About N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine (PubChem CID 139423295) has the molecular formula C17H17F2N5S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine
PubChem CID139423295
Molecular FormulaC17H17F2N5S
Molecular Weight361.42 g/mol
Exact Mass361.12
IUPAC NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine
SMILESCCn1cnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SC)nc21
InChIInChI=1S/C17H17F2N5S/c1-3-24-8-20-14-15(22-17(25-2)23-16(14)24)21-13-7-10(13)9-4-5-11(18)12(19)6-9/h4-6,8,10,13H,3,7H2,1-2H3,(H,21,22,23)/t10-,13+/m0/s1
InChIKeyZSJWEFFNQOLIEU-GXFFZTMASA-N
XLogP3.81
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
CID 155712381
9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
CID 174232883
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139423318
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 162667230
4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 175726707
(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 68715498
N-[(1R)-2-(3,4-difluorophenyl)cycloprop-2-en-1-yl]-9-ethyl-2-propylsulfanylpurin-6-amine
CID 139423277
(3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 91221293
(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
CID 71264479
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325
cis-(1S,2S)-3-(2,2-difluoroethoxy)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 144529088
(1R,2R,3S,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 151310992

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine?
The IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine (CID 139423295) is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine?
The canonical SMILES for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine is CCn1cnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SC)nc21.
What is the InChIKey of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine?
The InChIKey is ZSJWEFFNQOLIEU-GXFFZTMASA-N. The full InChI is InChI=1S/C17H17F2N5S/c1-3-24-8-20-14-15(22-17(25-2)23-16(14)24)21-13-7-10(13)9-4-5-11(18)12(19)6-9/h4-6,8,10,13H,3,7H2,1-2H3,(H,21,22,23)/t10-,13+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine?
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine has a molecular weight of 361.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine is sourced from PubChem (CID 139423295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).