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

C26H33ClN8O — CID 138522677

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C26H33ClN8O/c1-26(2,3)35-24-19(23(28)30-15-31-24)21(33-35)22-20(27)17-9-8-16(14-18(17)32-22)25(36)29-10-7-13-34-11-5-4-6-12-34/h8-9,14-15,32H,4-7,10-13H2,1-3H3,(H,29,36)(H2,28,30,31)
InChIKeyMJSDVPHVJFPGEB-UHFFFAOYSA-N
MW509.06 g/mol
LogP4.57
Rot. Bonds6

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide (PubChem CID 138522677) has the molecular formula C26H33ClN8O and a molecular weight of 509.06 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide
PubChem CID138522677
Molecular FormulaC26H33ClN8O
Molecular Weight509.06 g/mol
Exact Mass508.25
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C26H33ClN8O/c1-26(2,3)35-24-19(23(28)30-15-31-24)21(33-35)22-20(27)17-9-8-16(14-18(17)32-22)25(36)29-10-7-13-34-11-5-4-6-12-34/h8-9,14-15,32H,4-7,10-13H2,1-3H3,(H,29,36)(H2,28,30,31)
InChIKeyMJSDVPHVJFPGEB-UHFFFAOYSA-N
XLogP4.57
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.06
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide (CID 138522677) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide?
The InChIKey is MJSDVPHVJFPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O/c1-26(2,3)35-24-19(23(28)30-15-31-24)21(33-35)22-20(27)17-9-8-16(14-18(17)32-22)25(36)29-10-7-13-34-11-5-4-6-12-34/h8-9,14-15,32H,4-7,10-13H2,1-3H3,(H,29,36)(H2,28,30,31).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide has a molecular weight of 509.06 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-(3-piperidin-1-ylpropyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 138522677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).