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

C22H23N9O — CID 137253831

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide
SMILESCn1ccc(NC(=O)c2ccc3cc(-c4nn(C(C)(C)C)c5ncnc(N)c45)[nH]c3c2)n1
InChIInChI=1S/C22H23N9O/c1-22(2,3)31-20-17(19(23)24-11-25-20)18(29-31)15-9-12-5-6-13(10-14(12)26-15)21(32)27-16-7-8-30(4)28-16/h5-11,26H,1-4H3,(H2,23,24,25)(H,27,28,32)
InChIKeyLRVFBQIOCULFNX-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.30
Rot. Bonds3

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide (PubChem CID 137253831) has the molecular formula C22H23N9O and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide
PubChem CID137253831
Molecular FormulaC22H23N9O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide
SMILESCn1ccc(NC(=O)c2ccc3cc(-c4nn(C(C)(C)C)c5ncnc(N)c45)[nH]c3c2)n1
InChIInChI=1S/C22H23N9O/c1-22(2,3)31-20-17(19(23)24-11-25-20)18(29-31)15-9-12-5-6-13(10-14(12)26-15)21(32)27-16-7-8-30(4)28-16/h5-11,26H,1-4H3,(H2,23,24,25)(H,27,28,32)
InChIKeyLRVFBQIOCULFNX-UHFFFAOYSA-N
XLogP3.30
TPSA132.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide (CID 137253831) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide is Cn1ccc(NC(=O)c2ccc3cc(-c4nn(C(C)(C)C)c5ncnc(N)c45)[nH]c3c2)n1.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide?
The InChIKey is LRVFBQIOCULFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O/c1-22(2,3)31-20-17(19(23)24-11-25-20)18(29-31)15-9-12-5-6-13(10-14(12)26-15)21(32)27-16-7-8-30(4)28-16/h5-11,26H,1-4H3,(H2,23,24,25)(H,27,28,32).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-1H-indole-6-carboxamide is sourced from PubChem (CID 137253831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).