3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine

C19H17F2N7S — CID 67152194

IUPAC3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine
SMILESCSc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2c(N)nn3cnccc23)n1
InChIInChI=1S/C19H17F2N7S/c1-10(12-4-3-11(20)7-13(12)21)24-16-8-14(25-19(26-16)29-2)17-15-5-6-23-9-28(15)27-18(17)22/h3-10H,1-2H3,(H2,22,27)(H,24,25,26)/t10-/m0/s1
InChIKeyBGONBKFBHBDNAH-JTQLQIEISA-N
MW413.46 g/mol
LogP3.94
Rot. Bonds5

About 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine

3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine (PubChem CID 67152194) has the molecular formula C19H17F2N7S and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine
PubChem CID67152194
Molecular FormulaC19H17F2N7S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine
SMILESCSc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2c(N)nn3cnccc23)n1
InChIInChI=1S/C19H17F2N7S/c1-10(12-4-3-11(20)7-13(12)21)24-16-8-14(25-19(26-16)29-2)17-15-5-6-23-9-28(15)27-18(17)22/h3-10H,1-2H3,(H2,22,27)(H,24,25,26)/t10-/m0/s1
InChIKeyBGONBKFBHBDNAH-JTQLQIEISA-N
XLogP3.94
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 67152323
6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-N-(2-methoxyethyl)-2-N-methylpyrimidine-2,4-diamine
CID 58268951
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine
CID 70991173
3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268974
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268929
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113261034
4-[1-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonitrile
CID 91320280
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269000
6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 58268998
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269001
2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158779463

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine (CID 67152194) is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine is CSc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2c(N)nn3cnccc23)n1.
What is the InChIKey of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine?
The InChIKey is BGONBKFBHBDNAH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17F2N7S/c1-10(12-4-3-11(20)7-13(12)21)24-16-8-14(25-19(26-16)29-2)17-15-5-6-23-9-28(15)27-18(17)22/h3-10H,1-2H3,(H2,22,27)(H,24,25,26)/t10-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine?
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine has a molecular weight of 413.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine is sourced from PubChem (CID 67152194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).