6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide

C20H18N8OS — CID 135358154

IUPAC6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide
SMILESCC(C)n1nc(-c2ccc3cc(C(=O)Nc4nccs4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C20H18N8OS/c1-10(2)28-18-15(17(21)23-9-24-18)16(27-28)12-4-3-11-7-14(25-13(11)8-12)19(29)26-20-22-5-6-30-20/h3-10,25H,1-2H3,(H2,21,23,24)(H,22,26,29)
InChIKeyNSUBVWZHRZQPAU-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.85
Rot. Bonds4

About 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide

6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide (PubChem CID 135358154) has the molecular formula C20H18N8OS and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide
PubChem CID135358154
Molecular FormulaC20H18N8OS
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC Name6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide
SMILESCC(C)n1nc(-c2ccc3cc(C(=O)Nc4nccs4)[nH]c3c2)c2c(N)ncnc21
InChIInChI=1S/C20H18N8OS/c1-10(2)28-18-15(17(21)23-9-24-18)16(27-28)12-4-3-11-7-14(25-13(11)8-12)19(29)26-20-22-5-6-30-20/h3-10,25H,1-2H3,(H2,21,23,24)(H,22,26,29)
InChIKeyNSUBVWZHRZQPAU-UHFFFAOYSA-N
XLogP3.85
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide (CID 135358154) is 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide is CC(C)n1nc(-c2ccc3cc(C(=O)Nc4nccs4)[nH]c3c2)c2c(N)ncnc21.
What is the InChIKey of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide?
The InChIKey is NSUBVWZHRZQPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8OS/c1-10(2)28-18-15(17(21)23-9-24-18)16(27-28)12-4-3-11-7-14(25-13(11)8-12)19(29)26-20-22-5-6-30-20/h3-10,25H,1-2H3,(H2,21,23,24)(H,22,26,29).
What are the key properties of 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide?
6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1,3-thiazol-2-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 135358154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).