N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

C17H18F2N6S — CID 162667230

IUPACN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C)c2n1
InChIInChI=1S/C17H18F2N6S/c1-3-6-26-17-21-15(14-16(22-17)25(2)24-23-14)20-13-8-10(13)9-4-5-11(18)12(19)7-9/h4-5,7,10,13H,3,6,8H2,1-2H3,(H,20,21,22)/t10-,13+/m0/s1
InChIKeyAMRMBFBMGHFZMX-GXFFZTMASA-N
MW376.44 g/mol
LogP3.51
Rot. Bonds6

About N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 162667230) has the molecular formula C17H18F2N6S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID162667230
Molecular FormulaC17H18F2N6S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C)c2n1
InChIInChI=1S/C17H18F2N6S/c1-3-6-26-17-21-15(14-16(22-17)25(2)24-23-14)20-13-8-10(13)9-4-5-11(18)12(19)7-9/h4-5,7,10,13H,3,6,8H2,1-2H3,(H,20,21,22)/t10-,13+/m0/s1
InChIKeyAMRMBFBMGHFZMX-GXFFZTMASA-N
XLogP3.51
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine (CID 162667230) is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn(C)c2n1.
What is the InChIKey of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is AMRMBFBMGHFZMX-GXFFZTMASA-N. The full InChI is InChI=1S/C17H18F2N6S/c1-3-6-26-17-21-15(14-16(22-17)25(2)24-23-14)20-13-8-10(13)9-4-5-11(18)12(19)7-9/h4-5,7,10,13H,3,6,8H2,1-2H3,(H,20,21,22)/t10-,13+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine?
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 376.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 162667230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).