ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine

C25H29N5O — CID 161118826

IUPACethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
SMILESCC.CN1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21
InChIInChI=1S/C23H23N5O.C2H6/c1-27-13-5-6-18(27)15-28-23-21(14-24-16-25-23)22(26-28)17-9-11-20(12-10-17)29-19-7-3-2-4-8-19;1-2/h2-4,7-12,14,16,18H,5-6,13,15H2,1H3;1-2H3/t18-;/m1./s1
InChIKeyUKRHKMDTKQDWSF-GMUIIQOCSA-N
MW415.54 g/mol
LogP5.41
Rot. Bonds5

About ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine

ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 161118826) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Nameethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
PubChem CID161118826
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Nameethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
SMILESCC.CN1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21
InChIInChI=1S/C23H23N5O.C2H6/c1-27-13-5-6-18(27)15-28-23-21(14-24-16-25-23)22(26-28)17-9-11-20(12-10-17)29-19-7-3-2-4-8-19;1-2/h2-4,7-12,14,16,18H,5-6,13,15H2,1H3;1-2H3/t18-;/m1./s1
InChIKeyUKRHKMDTKQDWSF-GMUIIQOCSA-N
XLogP5.41
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
3-(4-phenoxyphenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 130426843
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
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
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
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-[(3R)-1-ethylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine
CID 130426717
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130427009
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
3-(4-phenoxyphenyl)-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidine
CID 141059419
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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine (CID 161118826) is ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine is CC.CN1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2cncnc21.
What is the InChIKey of ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is UKRHKMDTKQDWSF-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H23N5O.C2H6/c1-27-13-5-6-18(27)15-28-23-21(14-24-16-25-23)22(26-28)17-9-11-20(12-10-17)29-19-7-3-2-4-8-19;1-2/h2-4,7-12,14,16,18H,5-6,13,15H2,1H3;1-2H3/t18-;/m1./s1.
What are the key properties of ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine?
ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 415.54 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 161118826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).