6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide

C22H25N9O — CID 167084913

IUPAC6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide
SMILESCn1ccc(NC(=O)C2=CC3C=CC(c4nn(C(C)(C)C)c5ncnc(N)c45)=CC3N2)n1
InChIInChI=1S/C22H25N9O/c1-22(2,3)31-20-17(19(23)24-11-25-20)18(29-31)13-6-5-12-9-15(26-14(12)10-13)21(32)27-16-7-8-30(4)28-16/h5-12,14,26H,1-4H3,(H2,23,24,25)(H,27,28,32)
InChIKeyKXKHUHXEOTWOQA-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.96
Rot. Bonds3

About 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide

6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide (PubChem CID 167084913) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide
PubChem CID167084913
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide
SMILESCn1ccc(NC(=O)C2=CC3C=CC(c4nn(C(C)(C)C)c5ncnc(N)c45)=CC3N2)n1
InChIInChI=1S/C22H25N9O/c1-22(2,3)31-20-17(19(23)24-11-25-20)18(29-31)13-6-5-12-9-15(26-14(12)10-13)21(32)27-16-7-8-30(4)28-16/h5-12,14,26H,1-4H3,(H2,23,24,25)(H,27,28,32)
InChIKeyKXKHUHXEOTWOQA-UHFFFAOYSA-N
XLogP1.96
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

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
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(cyclopropylmethyl)-1H-indole-2-carboxamide
CID 142452632
methyl 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-1H-indole-6-carboxylate
CID 137253896
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3,4-dichloro-N-methyl-1H-indole-6-carboxamide
CID 138522531
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-(2-fluoropropyl)-1H-indole-2-carboxamide
CID 167657437
1-tert-butyl-3-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866969
N-(1-methylpyrazol-3-yl)cyclopropanecarboxamide
CID 19405001
N-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]acetamide
CID 1471842
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(oxan-4-yl)-1H-indole-6-carboxamide
CID 138522584
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-ethyl-3-methyl-1H-indole-6-carboxamide
CID 137253774
5-(aminomethyl)-N-(1-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 63722688

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide?
The IUPAC name of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide (CID 167084913) is 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide is Cn1ccc(NC(=O)C2=CC3C=CC(c4nn(C(C)(C)C)c5ncnc(N)c45)=CC3N2)n1.
What is the InChIKey of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide?
The InChIKey is KXKHUHXEOTWOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-22(2,3)31-20-17(19(23)24-11-25-20)18(29-31)13-6-5-12-9-15(26-14(12)10-13)21(32)27-16-7-8-30(4)28-16/h5-12,14,26H,1-4H3,(H2,23,24,25)(H,27,28,32).
What are the key properties of 6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide?
6-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-N-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1-methylpyrazol-3-yl)-3a,7a-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 167084913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).