1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C25H22FN5O2 — CID 138539012

IUPAC1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3cncnc32)C1
InChIInChI=1S/C25H22FN5O2/c1-2-23(32)30-12-6-7-17(15-30)31-25-21(14-27-16-28-25)24(29-31)20-11-10-19(13-22(20)26)33-18-8-4-3-5-9-18/h2-5,8-11,13-14,16-17H,1,6-7,12,15H2/t17-/m0/s1
InChIKeyLLMABZDPEMUGTE-KRWDZBQOSA-N
MW443.48 g/mol
LogP4.77
Rot. Bonds5

About 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 138539012) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID138539012
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3cncnc32)C1
InChIInChI=1S/C25H22FN5O2/c1-2-23(32)30-12-6-7-17(15-30)31-25-21(14-27-16-28-25)24(29-31)20-11-10-19(13-22(20)26)33-18-8-4-3-5-9-18/h2-5,8-11,13-14,16-17H,1,6-7,12,15H2/t17-/m0/s1
InChIKeyLLMABZDPEMUGTE-KRWDZBQOSA-N
XLogP4.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
CID 130409122
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142
3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130426911
1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 126660670
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
(E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enamide
CID 118494289
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 118494399
1-[3-[4-amino-3-[2-fluoro-4-(2-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118493994
1-[(2S)-2-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409110

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 138539012) is 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3cncnc32)C1.
What is the InChIKey of 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is LLMABZDPEMUGTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-2-23(32)30-12-6-7-17(15-30)31-25-21(14-27-16-28-25)24(29-31)20-11-10-19(13-22(20)26)33-18-8-4-3-5-9-18/h2-5,8-11,13-14,16-17H,1,6-7,12,15H2/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 443.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138539012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).