4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C17H18N8OS — CID 134165259

IUPAC4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCc1cc(NC(=O)c2nn(C(C)(C)c3cccs3)c3ncnc(N)c23)n[nH]1
InChIInChI=1S/C17H18N8OS/c1-9-7-11(23-22-9)21-16(26)13-12-14(18)19-8-20-15(12)25(24-13)17(2,3)10-5-4-6-27-10/h4-8H,1-3H3,(H2,18,19,20)(H2,21,22,23,26)
InChIKeyLNHXWEKXBPVKOH-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.54
Rot. Bonds4

About 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 134165259) has the molecular formula C17H18N8OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID134165259
Molecular FormulaC17H18N8OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCc1cc(NC(=O)c2nn(C(C)(C)c3cccs3)c3ncnc(N)c23)n[nH]1
InChIInChI=1S/C17H18N8OS/c1-9-7-11(23-22-9)21-16(26)13-12-14(18)19-8-20-15(12)25(24-13)17(2,3)10-5-4-6-27-10/h4-8H,1-3H3,(H2,18,19,20)(H2,21,22,23,26)
InChIKeyLNHXWEKXBPVKOH-UHFFFAOYSA-N
XLogP2.54
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10100058, Example 36
CID 134539804
US10100058, Example 334
CID 134539766
US10787457, Example 56
CID 132247126
US10100058, Example 231
CID 134539422
US10100058, Example 336
CID 134539467
US10100058, Example 212
CID 134539528
US10100058, Example 332
CID 134539544
US10100058, Example 340
CID 134539614
US10100058, Example 331
CID 134539643
US10100058, Example 318
CID 134539749
US10100058, Example 317
CID 134539832
US10100058, Example 333
CID 134539993

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 134165259) is 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is Cc1cc(NC(=O)c2nn(C(C)(C)c3cccs3)c3ncnc(N)c23)n[nH]1.
What is the InChIKey of 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is LNHXWEKXBPVKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8OS/c1-9-7-11(23-22-9)21-16(26)13-12-14(18)19-8-20-15(12)25(24-13)17(2,3)10-5-4-6-27-10/h4-8H,1-3H3,(H2,18,19,20)(H2,21,22,23,26).
What are the key properties of 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-methyl-1H-pyrazol-3-yl)-1-(2-thiophen-2-ylpropan-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 134165259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).