N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine

C18H19F2N5S — CID 139423318

IUPACN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCn1ncc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SC)nc21
InChIInChI=1S/C18H19F2N5S/c1-3-6-25-17-12(9-21-25)16(23-18(24-17)26-2)22-15-8-11(15)10-4-5-13(19)14(20)7-10/h4-5,7,9,11,15H,3,6,8H2,1-2H3,(H,22,23,24)/t11-,15+/m0/s1
InChIKeySVAKOZBVODKDLF-XHDPSFHLSA-N
MW375.45 g/mol
LogP4.20
Rot. Bonds6

About N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 139423318) has the molecular formula C18H19F2N5S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID139423318
Molecular FormulaC18H19F2N5S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCn1ncc2c(N[C@@H]3C[C@H]3c3ccc(F)c(F)c3)nc(SC)nc21
InChIInChI=1S/C18H19F2N5S/c1-3-6-25-17-12(9-21-25)16(23-18(24-17)26-2)22-15-8-11(15)10-4-5-13(19)14(20)7-10/h4-5,7,9,11,15H,3,6,8H2,1-2H3,(H,22,23,24)/t11-,15+/m0/s1
InChIKeySVAKOZBVODKDLF-XHDPSFHLSA-N
XLogP4.20
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethyl-2-methylsulfanylpurin-6-amine
CID 139423295
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,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
(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
(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
(2S)-N-chloro-2-(3,4-difluorophenyl)cyclopropan-1-amine;6-ethylsulfanyl-1,4-dimethylpyrazolo[3,4-d]pyrimidine
CID 159525650
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325
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]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 139423318) is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCn1ncc2c(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]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SVAKOZBVODKDLF-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H19F2N5S/c1-3-6-25-17-12(9-21-25)16(23-18(24-17)26-2)22-15-8-11(15)10-4-5-13(19)14(20)7-10/h4-5,7,9,11,15H,3,6,8H2,1-2H3,(H,22,23,24)/t11-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 4.20, 6 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]-6-methylsulfanyl-1-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139423318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).