1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H19FN6O — CID 90002567

IUPAC1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@H](N)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C20H19FN6O/c1-12(22)10-27-20-17(19(23)24-11-25-20)18(26-27)15-8-7-14(9-16(15)21)28-13-5-3-2-4-6-13/h2-9,11-12H,10,22H2,1H3,(H2,23,24,25)/t12-/m0/s1
InChIKeyMMAGGDNVTWDGNZ-LBPRGKRZSA-N
MW378.41 g/mol
LogP3.35
Rot. Bonds5

About 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90002567) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90002567
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC[C@H](N)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIInChI=1S/C20H19FN6O/c1-12(22)10-27-20-17(19(23)24-11-25-20)18(26-27)15-8-7-14(9-16(15)21)28-13-5-3-2-4-6-13/h2-9,11-12H,10,22H2,1H3,(H2,23,24,25)/t12-/m0/s1
InChIKeyMMAGGDNVTWDGNZ-LBPRGKRZSA-N
XLogP3.35
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-fluoro-4-phenoxyphenyl)-1-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 141348836
2-[(2R)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71014081
3-(2-fluoro-4-phenoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 141387622
N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide
CID 140681184
(E)-N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4-ethoxy-4-methylpent-2-enamide
CID 71015222
(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 72714799
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 89189372
1-butyl-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 121475589
(2R)-1-[3-(2-fluoro-4-phenoxyphenyl)pyrazol-1-yl]propan-2-amine
CID 175300662
N-[1-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]prop-2-enamide
CID 118494312
3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 71015721
(Z)-N-[2-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-3-cyclopropylprop-2-enamide
CID 90002840

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90002567) is 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is C[C@H](N)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.
What is the InChIKey of 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MMAGGDNVTWDGNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-12(22)10-27-20-17(19(23)24-11-25-20)18(26-27)15-8-7-14(9-16(15)21)28-13-5-3-2-4-6-13/h2-9,11-12H,10,22H2,1H3,(H2,23,24,25)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 378.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropyl]-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90002567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).