9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine

C21H25F2N5S — CID 174232883

IUPAC9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
SMILESCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2ncn(C(C)CC)c2n1
InChIInChI=1S/C21H25F2N5S/c1-4-8-29-21-26-19(18-20(27-21)28(11-24-18)12(3)5-2)25-17-10-14(17)13-6-7-15(22)16(23)9-13/h6-7,9,11-12,14,17H,4-5,8,10H2,1-3H3,(H,25,26,27)
InChIKeyOOTZYWXGSZGJBP-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.55
Rot. Bonds8

About 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine

9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine (PubChem CID 174232883) has the molecular formula C21H25F2N5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine.

Molecular Properties

Compound Name9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
PubChem CID174232883
Molecular FormulaC21H25F2N5S
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC Name9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
SMILESCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2ncn(C(C)CC)c2n1
InChIInChI=1S/C21H25F2N5S/c1-4-8-29-21-26-19(18-20(27-21)28(11-24-18)12(3)5-2)25-17-10-14(17)13-6-7-15(22)16(23)9-13/h6-7,9,11-12,14,17H,4-5,8,10H2,1-3H3,(H,25,26,27)
InChIKeyOOTZYWXGSZGJBP-UHFFFAOYSA-N
XLogP5.55
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.55
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
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
(1S,2R,3S)-1-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 154538716
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
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325
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

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine?
The IUPAC name of 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine (CID 174232883) is 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine.
What is the SMILES notation for 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine?
The canonical SMILES for 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2ncn(C(C)CC)c2n1.
What is the InChIKey of 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine?
The InChIKey is OOTZYWXGSZGJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5S/c1-4-8-29-21-26-19(18-20(27-21)28(11-24-18)12(3)5-2)25-17-10-14(17)13-6-7-15(22)16(23)9-13/h6-7,9,11-12,14,17H,4-5,8,10H2,1-3H3,(H,25,26,27).
What are the key properties of 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine?
9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine has a molecular weight of 417.53 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine is sourced from PubChem (CID 174232883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).