6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide

C21H24FN7O — CID 167657437

IUPAC6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide
SMILESCC(F)CNC(=O)c1cc2ccc(-c3nn(C(C)(C)C)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C21H24FN7O/c1-11(22)9-24-20(30)15-7-12-5-6-13(8-14(12)27-15)17-16-18(23)25-10-26-19(16)29(28-17)21(2,3)4/h5-8,10-11,27H,9H2,1-4H3,(H,24,30)(H2,23,25,26)
InChIKeyNYBOMFGGTXTOOT-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.40
Rot. Bonds4

About 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide

6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide (PubChem CID 167657437) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide
PubChem CID167657437
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide
SMILESCC(F)CNC(=O)c1cc2ccc(-c3nn(C(C)(C)C)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C21H24FN7O/c1-11(22)9-24-20(30)15-7-12-5-6-13(8-14(12)27-15)17-16-18(23)25-10-26-19(16)29(28-17)21(2,3)4/h5-8,10-11,27H,9H2,1-4H3,(H,24,30)(H2,23,25,26)
InChIKeyNYBOMFGGTXTOOT-UHFFFAOYSA-N
XLogP3.40
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 135357641
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-butyl-1H-indole-2-carboxamide
CID 135358131
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)-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
tert-butyl 3-[2-(acetylcarbamoyl)-1H-indol-6-yl]-4-aminopyrazolo[3,4-d]pyrimidine-1-carboxylate
CID 146617137
[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
1-tert-butyl-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 152742610
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-(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
1-tert-butyl-3-(6-methylnaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121242363
N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide (CID 167657437) is 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide is CC(F)CNC(=O)c1cc2ccc(-c3nn(C(C)(C)C)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide?
The InChIKey is NYBOMFGGTXTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-11(22)9-24-20(30)15-7-12-5-6-13(8-14(12)27-15)17-16-18(23)25-10-26-19(16)29(28-17)21(2,3)4/h5-8,10-11,27H,9H2,1-4H3,(H,24,30)(H2,23,25,26).
What are the key properties of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide?
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(2-fluoropropyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 167657437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).