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

C26H33ClN8O3 — CID 138522498

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide (PubChem CID 138522498) has the molecular formula C26H33ClN8O3 and a molecular weight of 541.06 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide
• PubChem CID: 138522498
• Molecular Formula: C26H33ClN8O3
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.24
• IUPAC Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide
• SMILES: CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCOCCN4CCOCC4)ccc3c2Cl)c2c(N)ncnc21
• InChI: InChI=1S/C26H33ClN8O3/c1-26(2,3)35-24-19(23(28)30-15-31-24)21(33-35)22-20(27)17-5-4-16(14-18(17)32-22)25(36)29-6-10-37-11-7-34-8-12-38-13-9-34/h4-5,14-15,32H,6-13H2,1-3H3,(H,29,36)(H2,28,30,31)
• InChIKey: CDNJXEIHIBWNAM-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 136.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide?

The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide (CID 138522498) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-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-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide?

The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCOCCN4CCOCC4)ccc3c2Cl)c2c(N)ncnc21.

What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide?

The InChIKey is CDNJXEIHIBWNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O3/c1-26(2,3)35-24-19(23(28)30-15-31-24)21(33-35)22-20(27)17-5-4-16(14-18(17)32-22)25(36)29-6-10-37-11-7-34-8-12-38-13-9-34/h4-5,14-15,32H,6-13H2,1-3H3,(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-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide?

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide has a molecular weight of 541.06 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[2-(2-morpholin-4-ylethoxy)ethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 138522498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).