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

C22H22FN7O — CID 58269001

IUPAC3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC=C(C)COc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C22H22FN7O/c1-13(2)12-31-22-27-17(19-20(24)29-30-10-4-9-25-21(19)30)11-18(28-22)26-14(3)15-5-7-16(23)8-6-15/h4-11,14H,1,12H2,2-3H3,(H2,24,29)(H,26,27,28)/t14-/m0/s1
InChIKeyKQOLAWOHQOIZRC-AWEZNQCLSA-N
MW419.46 g/mol
LogP4.04
Rot. Bonds7

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

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58269001) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58269001
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESC=C(C)COc1nc(N[C@@H](C)c2ccc(F)cc2)cc(-c2c(N)nn3cccnc23)n1
InChIInChI=1S/C22H22FN7O/c1-13(2)12-31-22-27-17(19-20(24)29-30-10-4-9-25-21(19)30)11-18(28-22)26-14(3)15-5-7-16(23)8-6-15/h4-11,14H,1,12H2,2-3H3,(H2,24,29)(H,26,27,28)/t14-/m0/s1
InChIKeyKQOLAWOHQOIZRC-AWEZNQCLSA-N
XLogP4.04
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269000
3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268918
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268929
3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268911
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
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)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268974
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58268942
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
4-N-[1-(4-fluorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 80802316
2-(cyclopentylmethoxy)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58269046
3-(6-methylpyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268969

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 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) is 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)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-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is C=C(C)COc1nc(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-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is KQOLAWOHQOIZRC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-13(2)12-31-22-27-17(19-20(24)29-30-10-4-9-25-21(19)30)11-18(28-22)26-14(3)15-5-7-16(23)8-6-15/h4-11,14H,1,12H2,2-3H3,(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-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 419.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylprop-2-enoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58269001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).