6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C26H23N5O — CID 44530249

IUPAC6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC[C@H](Nc1nc(C(Oc2ccccc2)c2ccccc2)nc2[nH]ncc12)c1ccccc1
InChIInChI=1S/C26H23N5O/c1-18(19-11-5-2-6-12-19)28-24-22-17-27-31-25(22)30-26(29-24)23(20-13-7-3-8-14-20)32-21-15-9-4-10-16-21/h2-18,23H,1H3,(H2,27,28,29,30,31)/t18-,23?/m0/s1
InChIKeyPTMQLMAOXJYUMF-XNUZUHMRSA-N
MW421.50 g/mol
LogP5.69
Rot. Bonds7

About 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 44530249) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID44530249
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESC[C@H](Nc1nc(C(Oc2ccccc2)c2ccccc2)nc2[nH]ncc12)c1ccccc1
InChIInChI=1S/C26H23N5O/c1-18(19-11-5-2-6-12-19)28-24-22-17-27-31-25(22)30-26(29-24)23(20-13-7-3-8-14-20)32-21-15-9-4-10-16-21/h2-18,23H,1H3,(H2,27,28,29,30,31)/t18-,23?/m0/s1
InChIKeyPTMQLMAOXJYUMF-XNUZUHMRSA-N
XLogP5.69
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-(4-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 52945752
4-(2-Ethoxyphenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 11133107
6-(4-benzyloxyphenyl)-7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957966
6-[4-(cyclohexoxy)phenyl]-7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958018
1-[(4-aminocyclohexyl)methyl]-3-(3-methoxyphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68212353
1-[(4-aminocyclohexyl)methyl]-3-(4-methoxyphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68212361
1-[(4-aminocyclohexyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68212791
3-[4-[(4-Aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 129073107
5-Butyl-2-(4-methoxy-phenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 135738631
5-Butyl-2-(4-ethoxy-phenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 135738655
6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390882
N-(2-(3-(2-(isopropylamino)ethoxy)phenyl)pyrimidin-4-yl)-1H-indazol-5-amine
CID 90096055

Frequently Asked Questions

What is the IUPAC name of 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 44530249) is 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is C[C@H](Nc1nc(C(Oc2ccccc2)c2ccccc2)nc2[nH]ncc12)c1ccccc1.
What is the InChIKey of 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is PTMQLMAOXJYUMF-XNUZUHMRSA-N. The full InChI is InChI=1S/C26H23N5O/c1-18(19-11-5-2-6-12-19)28-24-22-17-27-31-25(22)30-26(29-24)23(20-13-7-3-8-14-20)32-21-15-9-4-10-16-21/h2-18,23H,1H3,(H2,27,28,29,30,31)/t18-,23?/m0/s1.
What are the key properties of 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 421.50 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[phenoxy(phenyl)methyl]-N-[(1S)-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 44530249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).