[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol

C20H21N9OS — CID 170024143

IUPAC[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol
SMILESCC(C)(C)n1nc(-c2ccc3cc(C(O)Nc4nncs4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C20H21N9OS/c1-20(2,3)29-17-14(16(21)22-8-23-17)15(28-29)11-5-4-10-6-13(25-12(10)7-11)18(30)26-19-27-24-9-31-19/h4-9,18,25,30H,1-3H3,(H,26,27)(H2,21,22,23)
InChIKeyWPHRBFWBOBDNTM-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.27
Rot. Bonds4

About [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol

[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol (PubChem CID 170024143) has the molecular formula C20H21N9OS and a molecular weight of 435.52 g/mol. Its IUPAC name is [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol.

Molecular Properties

Compound Name[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol
PubChem CID170024143
Molecular FormulaC20H21N9OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol
SMILESCC(C)(C)n1nc(-c2ccc3cc(C(O)Nc4nncs4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C20H21N9OS/c1-20(2,3)29-17-14(16(21)22-8-23-17)15(28-29)11-5-4-10-6-13(25-12(10)7-11)18(30)26-19-27-24-9-31-19/h4-9,18,25,30H,1-3H3,(H,26,27)(H2,21,22,23)
InChIKeyWPHRBFWBOBDNTM-UHFFFAOYSA-N
XLogP3.27
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(2-fluoroethylamino)methanol
CID 170024085
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(benzylamino)methanol
CID 170024094
6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3,4-thiadiazol-2-yl)-1H-indole-2-carboxamide
CID 135358125
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide
CID 167657437
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethyl)-1H-indole-2-carboxamide
CID 142452632
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 135357641
1-tert-butyl-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 152742610
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-butyl-1H-indole-2-carboxamide
CID 135358131
1-tert-butyl-3-(6-methylnaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121242363
tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate
CID 146617137
5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 171614492
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethoxy)-1H-indole-2-carboxamide;6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-methoxyethoxy)-1H-indole-2-carboxamide;6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-2-carboxamide;6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide
CID 167665897

Frequently Asked Questions

What is the IUPAC name of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol?
The IUPAC name of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol (CID 170024143) is [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol.
What is the SMILES notation for [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol?
The canonical SMILES for [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol is CC(C)(C)n1nc(-c2ccc3cc(C(O)Nc4nncs4)[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol?
The InChIKey is WPHRBFWBOBDNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9OS/c1-20(2,3)29-17-14(16(21)22-8-23-17)15(28-29)11-5-4-10-6-13(25-12(10)7-11)18(30)26-19-27-24-9-31-19/h4-9,18,25,30H,1-3H3,(H,26,27)(H2,21,22,23).
What are the key properties of [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol?
[6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol has a molecular weight of 435.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-2-yl]-(1,3,4-thiadiazol-2-ylamino)methanol is sourced from PubChem (CID 170024143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).