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

C19H19F2N7S — CID 70991173

IUPAC3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine
SMILESCSc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(C2C(N)=NN3C=CC=NC23)n1
InChIInChI=1S/C19H19F2N7S/c1-10(12-5-4-11(20)8-13(12)21)24-15-9-14(25-19(26-15)29-2)16-17(22)27-28-7-3-6-23-18(16)28/h3-10,16,18H,1-2H3,(H2,22,27)(H,24,25,26)/t10-,16?,18?/m0/s1
InChIKeyFFDIUVUALWUJCR-SHWDHIBFSA-N
MW415.47 g/mol
LogP3.25
Rot. Bonds5

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

3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 70991173) has the molecular formula C19H19F2N7S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID70991173
Molecular FormulaC19H19F2N7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC Name3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine
SMILESCSc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(C2C(N)=NN3C=CC=NC23)n1
InChIInChI=1S/C19H19F2N7S/c1-10(12-5-4-11(20)8-13(12)21)24-15-9-14(25-19(26-15)29-2)16-17(22)27-28-7-3-6-23-18(16)28/h3-10,16,18H,1-2H3,(H2,22,27)(H,24,25,26)/t10-,16?,18?/m0/s1
InChIKeyFFDIUVUALWUJCR-SHWDHIBFSA-N
XLogP3.25
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine with MolForge

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Related Compounds

3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-amine
CID 67152194
N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 67152323
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
N-(dicyclopropylmethyl)-1-(2,4-difluorophenyl)ethanamine
CID 43204151
2-methylsulfanyl-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80831839
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113261034
4-[1-(2,4-difluorophenyl)ethylamino]pyrimidine-2-carbonitrile
CID 91320280
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 95870096
1-(2,4-difluorophenyl)-N-[1-(2,5-difluorophenyl)ethyl]ethanamine
CID 43674206
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine (CID 70991173) is 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine is CSc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(C2C(N)=NN3C=CC=NC23)n1.
What is the InChIKey of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is FFDIUVUALWUJCR-SHWDHIBFSA-N. The full InChI is InChI=1S/C19H19F2N7S/c1-10(12-5-4-11(20)8-13(12)21)24-15-9-14(25-19(26-15)29-2)16-17(22)27-28-7-3-6-23-18(16)28/h3-10,16,18H,1-2H3,(H2,22,27)(H,24,25,26)/t10-,16?,18?/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfanylpyrimidin-4-yl]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 415.47 g/mol, XLogP of 3.25, 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]-3,3a-dihydropyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 70991173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).