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

C19H19F2N5S — CID 155712381

IUPACN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
SMILESC=Cn1cnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SCCC)nc21
InChIInChI=1S/C19H19F2N5S/c1-3-7-27-19-24-17(16-18(25-19)26(4-2)10-22-16)23-15-9-12(15)11-5-6-13(20)14(21)8-11/h4-6,8,10,12,15H,2-3,7,9H2,1H3,(H,23,24,25)/t12-,15+/m0/s1
InChIKeyIAANVNCUECAHEZ-SWLSCSKDSA-N
MW387.46 g/mol
LogP4.68
Rot. Bonds7

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

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine (PubChem CID 155712381) has the molecular formula C19H19F2N5S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
PubChem CID155712381
Molecular FormulaC19H19F2N5S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
SMILESC=Cn1cnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SCCC)nc21
InChIInChI=1S/C19H19F2N5S/c1-3-7-27-19-24-17(16-18(25-19)26(4-2)10-22-16)23-15-9-12(15)11-5-6-13(20)14(21)8-11/h4-6,8,10,12,15H,2-3,7,9H2,1H3,(H,23,24,25)/t12-,15+/m0/s1
InChIKeyIAANVNCUECAHEZ-SWLSCSKDSA-N
XLogP4.68
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
CID 174232883
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 162667230
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine
CID 139423295
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
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
N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
CID 139891691
(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
(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol
CID 71607634
(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
2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol
CID 86291255
(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-ethenyl-2-propylsulfanylpurin-6-amine?
The IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine (CID 155712381) is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine?
The canonical SMILES for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine is C=Cn1cnc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SCCC)nc21.
What is the InChIKey of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine?
The InChIKey is IAANVNCUECAHEZ-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H19F2N5S/c1-3-7-27-19-24-17(16-18(25-19)26(4-2)10-22-16)23-15-9-12(15)11-5-6-13(20)14(21)8-11/h4-6,8,10,12,15H,2-3,7,9H2,1H3,(H,23,24,25)/t12-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine?
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine has a molecular weight of 387.46 g/mol, XLogP of 4.68, 7 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-ethenyl-2-propylsulfanylpurin-6-amine is sourced from PubChem (CID 155712381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).