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

C25H23N5O2 — CID 130408963

IUPAC1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21
InChIInChI=1S/C25H23N5O2/c1-2-23(31)29-14-6-7-19(29)16-30-25-22(15-26-17-27-25)24(28-30)18-10-12-21(13-11-18)32-20-8-4-3-5-9-20/h2-5,8-13,15,17,19H,1,6-7,14,16H2/t19-/m0/s1
InChIKeyFGOZVDBCHGQKAW-IBGZPJMESA-N
MW425.49 g/mol
LogP4.46
Rot. Bonds6

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

1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130408963) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130408963
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21
InChIInChI=1S/C25H23N5O2/c1-2-23(31)29-14-6-7-19(29)16-30-25-22(15-26-17-27-25)24(28-30)18-10-12-21(13-11-18)32-20-8-4-3-5-9-20/h2-5,8-13,15,17,19H,1,6-7,14,16H2/t19-/m0/s1
InChIKeyFGOZVDBCHGQKAW-IBGZPJMESA-N
XLogP4.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.46
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

1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 138538944
1-[2-[[3-[4-[3-(1-fluoroethyl)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159810264
ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 161118826
1-[(2S)-2-methyl-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408984
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
ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658227
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
N-[2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 130409147
1-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247050
3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 130426843
1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-fluoroprop-2-en-1-one
CID 122597707
(E)-2-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122362661

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130408963) is 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21.
What is the InChIKey of 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FGOZVDBCHGQKAW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N5O2/c1-2-23(31)29-14-6-7-19(29)16-30-25-22(15-26-17-27-25)24(28-30)18-10-12-21(13-11-18)32-20-8-4-3-5-9-20/h2-5,8-13,15,17,19H,1,6-7,14,16H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 425.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130408963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).