3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C22H24FN7OS — CID 58268993

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCSCCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C22H24FN7OS/c1-14(15-5-7-16(23)8-6-15)26-18-13-17(27-22(28-18)31-11-4-12-32-2)19-20(24)29-30-10-3-9-25-21(19)30/h3,5-10,13-14H,4,11-12H2,1-2H3,(H2,24,29)(H,26,27,28)/t14-/m0/s1
InChIKeyBFBAVZMKAGSZDU-AWEZNQCLSA-N
MW453.55 g/mol
LogP4.21
Rot. Bonds9

About 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58268993) has the molecular formula C22H24FN7OS and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58268993
Molecular FormulaC22H24FN7OS
Molecular Weight453.55 g/mol
Exact Mass453.17
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCSCCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C22H24FN7OS/c1-14(15-5-7-16(23)8-6-15)26-18-13-17(27-22(28-18)31-11-4-12-32-2)19-20(24)29-30-10-3-9-25-21(19)30/h3,5-10,13-14H,4,11-12H2,1-2H3,(H2,24,29)(H,26,27,28)/t14-/m0/s1
InChIKeyBFBAVZMKAGSZDU-AWEZNQCLSA-N
XLogP4.21
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Unc569
CID 53355503
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
kinase inhibitor 2 [PMID: 30199702]
CID 134813913
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159000
(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001
(R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44160207

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58268993) is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is CSCCCOc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1.
What is the InChIKey of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is BFBAVZMKAGSZDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN7OS/c1-14(15-5-7-16(23)8-6-15)26-18-13-17(27-22(28-18)31-11-4-12-32-2)19-20(24)29-30-10-3-9-25-21(19)30/h3,5-10,13-14H,4,11-12H2,1-2H3,(H2,24,29)(H,26,27,28)/t14-/m0/s1.
What are the key properties of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 453.55 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(3-methylsulfanylpropoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58268993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).