1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C26H25N5O2 — CID 138538944

IUPAC1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cncnc21
InChIInChI=1S/C26H25N5O2/c1-3-24(32)30-13-5-7-20(30)16-31-26-23(15-27-17-28-26)25(29-31)19-9-11-21(12-10-19)33-22-8-4-6-18(2)14-22/h3-4,6,8-12,14-15,17,20H,1,5,7,13,16H2,2H3/t20-/m1/s1
InChIKeyDCJHHATUJRUYQC-HXUWFJFHSA-N
MW439.52 g/mol
LogP4.77
Rot. Bonds6

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

1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 138538944) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID138538944
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cncnc21
InChIInChI=1S/C26H25N5O2/c1-3-24(32)30-13-5-7-20(30)16-31-26-23(15-27-17-28-26)25(29-31)19-9-11-21(12-10-19)33-22-8-4-6-18(2)14-22/h3-4,6,8-12,14-15,17,20H,1,5,7,13,16H2,2H3/t20-/m1/s1
InChIKeyDCJHHATUJRUYQC-HXUWFJFHSA-N
XLogP4.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
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

1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408963
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-[[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409110
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-[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
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
1-[(3R)-3-[3-[4-(3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130248854
1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135338045
1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 66687310
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]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(Oc3cccc(C)c3)cc2)c2cncnc21.
What is the InChIKey of 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DCJHHATUJRUYQC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-3-24(32)30-13-5-7-20(30)16-31-26-23(15-27-17-28-26)25(29-31)19-9-11-21(12-10-19)33-22-8-4-6-18(2)14-22/h3-4,6,8-12,14-15,17,20H,1,5,7,13,16H2,2H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 439.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[3-[4-(3-methylphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).