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

C28H34ClN11O — CID 137253817

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

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide (PubChem CID 137253817) has the molecular formula C28H34ClN11O and a molecular weight of 576.11 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide
• PubChem CID: 137253817
• Molecular Formula: C28H34ClN11O
• Molecular Weight: 576.11 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide
• SMILES: CN1CCN(CCn2ccc(NC(=O)c3ccc4c(Cl)c(-c5nn(C(C)(C)C)c6ncnc(N)c56)[nH]c4c3)n2)CC1
• InChI: InChI=1S/C28H34ClN11O/c1-28(2,3)40-26-21(25(30)31-16-32-26)23(36-40)24-22(29)18-6-5-17(15-19(18)33-24)27(41)34-20-7-8-39(35-20)14-13-38-11-9-37(4)10-12-38/h5-8,15-16,33H,9-14H2,1-4H3,(H2,30,31,32)(H,34,35,41)
• InChIKey: HVKJROZQSCMKQH-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 138.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.11
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide (CID 137253817) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide?

The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide is CN1CCN(CCn2ccc(NC(=O)c3ccc4c(Cl)c(-c5nn(C(C)(C)C)c6ncnc(N)c56)[nH]c4c3)n2)CC1.

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

The InChIKey is HVKJROZQSCMKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN11O/c1-28(2,3)40-26-21(25(30)31-16-32-26)23(36-40)24-22(29)18-6-5-17(15-19(18)33-24)27(41)34-20-7-8-39(35-20)14-13-38-11-9-37(4)10-12-38/h5-8,15-16,33H,9-14H2,1-4H3,(H2,30,31,32)(H,34,35,41).

What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide?

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide has a molecular weight of 576.11 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-3-yl]-1H-indole-6-carboxamide is sourced from PubChem (CID 137253817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).