N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine

C17H19FN6OS — CID 139891691

IUPACN-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(NC2CC2c2ccc(OC)c(F)c2)c2n[nH]nc2n1
InChIInChI=1S/C17H19FN6OS/c1-3-6-26-17-20-15(14-16(21-17)23-24-22-14)19-12-8-10(12)9-4-5-13(25-2)11(18)7-9/h4-5,7,10,12H,3,6,8H2,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyLRNRWXDIJXLPKM-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.37
Rot. Bonds7

About N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine

N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 139891691) has the molecular formula C17H19FN6OS and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
PubChem CID139891691
Molecular FormulaC17H19FN6OS
Molecular Weight374.45 g/mol
Exact Mass374.13
IUPAC NameN-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine
SMILESCCCSc1nc(NC2CC2c2ccc(OC)c(F)c2)c2n[nH]nc2n1
InChIInChI=1S/C17H19FN6OS/c1-3-6-26-17-20-15(14-16(21-17)23-24-22-14)19-12-8-10(12)9-4-5-13(25-2)11(18)7-9/h4-5,7,10,12H,3,6,8H2,1-2H3,(H2,19,20,21,22,23,24)
InChIKeyLRNRWXDIJXLPKM-UHFFFAOYSA-N
XLogP3.37
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325
9-butan-2-yl-N-[2-(3,4-difluorophenyl)cyclopropyl]-2-propylsulfanylpurin-6-amine
CID 174232883
(1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 90852828
(1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 90958316
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
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
2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
CID 169451564
(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
(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methoxy-4-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 91220018
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
methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
CID 126725596
N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 123467566

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine (CID 139891691) is N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine is CCCSc1nc(NC2CC2c2ccc(OC)c(F)c2)c2n[nH]nc2n1.
What is the InChIKey of N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is LRNRWXDIJXLPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6OS/c1-3-6-26-17-20-15(14-16(21-17)23-24-22-14)19-12-8-10(12)9-4-5-13(25-2)11(18)7-9/h4-5,7,10,12H,3,6,8H2,1-2H3,(H2,19,20,21,22,23,24).
What are the key properties of N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine?
N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 374.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-4-methoxyphenyl)cyclopropyl]-5-propylsulfanyl-2H-triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 139891691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).