N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C51H70N10O3 — CID 155070058

About N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 155070058) has the molecular formula C51H70N10O3 and a molecular weight of 871.19 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 155070058
• Molecular Formula: C51H70N10O3
• Molecular Weight: 871.19 g/mol
• Exact Mass: 870.56
• IUPAC Name: N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: CCC1CC2CC(C)CC(CCC(C)C(=O)NCCN3CCN(C4CCC(n5nc(-c6ccc(NC(=O)c7cc8ccccc8n7C)c(OC)c6)c6c(N)ncnc65)CC4)CC3)(C1)C2
• InChI: InChI=1S/C51H70N10O3/c1-6-35-26-36-25-33(2)29-51(30-35,31-36)18-17-34(3)49(62)53-19-20-59-21-23-60(24-22-59)39-12-14-40(15-13-39)61-48-45(47(52)54-32-55-48)46(57-61)38-11-16-41(44(28-38)64-5)56-50(63)43-27-37-9-7-8-10-42(37)58(43)4/h7-11,16,27-28,32-36,39-40H,6,12-15,17-26,29-31H2,1-5H3,(H,53,62)(H,56,63)(H2,52,54,55)
• InChIKey: HQSMKIVXZKMVHL-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.19
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 155070058) is N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is CCC1CC2CC(C)CC(CCC(C)C(=O)NCCN3CCN(C4CCC(n5nc(-c6ccc(NC(=O)c7cc8ccccc8n7C)c(OC)c6)c6c(N)ncnc65)CC4)CC3)(C1)C2.

What is the InChIKey of N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is HQSMKIVXZKMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N10O3/c1-6-35-26-36-25-33(2)29-51(30-35,31-36)18-17-34(3)49(62)53-19-20-59-21-23-60(24-22-59)39-12-14-40(15-13-39)61-48-45(47(52)54-32-55-48)46(57-61)38-11-16-41(44(28-38)64-5)56-50(63)43-27-37-9-7-8-10-42(37)58(43)4/h7-11,16,27-28,32-36,39-40H,6,12-15,17-26,29-31H2,1-5H3,(H,53,62)(H,56,63)(H2,52,54,55).

What are the key properties of N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 871.19 g/mol, XLogP of 8.70, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-[4-[2-[[4-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-2-methylbutanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 155070058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).