(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol

C21H26N8O — CID 140906927

IUPAC(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol
SMILESCn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3nc[nH]c23)cc1C(C)(C)C
InChIInChI=1S/C21H26N8O/c1-21(2,3)15-10-16(28-29(15)4)25-19-17-18(23-12-22-17)26-20(27-19)24-14(11-30)13-8-6-5-7-9-13/h5-10,12,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m1/s1
InChIKeyCGBYQXSVEOLNQR-CQSZACIVSA-N
MW406.49 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol

(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol (PubChem CID 140906927) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol
PubChem CID140906927
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol
SMILESCn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3nc[nH]c23)cc1C(C)(C)C
InChIInChI=1S/C21H26N8O/c1-21(2,3)15-10-16(28-29(15)4)25-19-17-18(23-12-22-17)26-20(27-19)24-14(11-30)13-8-6-5-7-9-13/h5-10,12,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m1/s1
InChIKeyCGBYQXSVEOLNQR-CQSZACIVSA-N
XLogP3.27
TPSA116.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol (CID 140906927) is (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol is Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3nc[nH]c23)cc1C(C)(C)C.
What is the InChIKey of (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol?
The InChIKey is CGBYQXSVEOLNQR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N8O/c1-21(2,3)15-10-16(28-29(15)4)25-19-17-18(23-12-22-17)26-20(27-19)24-14(11-30)13-8-6-5-7-9-13/h5-10,12,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m1/s1.
What are the key properties of (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol has a molecular weight of 406.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-7H-purin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 140906927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).