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

C49H66N10O3 — CID 90148178

About N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 90148178) has the molecular formula C49H66N10O3 and a molecular weight of 843.13 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 90148178
• Molecular Formula: C49H66N10O3
• Molecular Weight: 843.13 g/mol
• Exact Mass: 842.53
• IUPAC Name: N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCC(N4CCN(CCNC(=O)[C@H](C)CCC5(C)CC6CCCC(C6)C5)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C49H66N10O3/c1-32(18-19-49(2)29-33-8-7-9-34(26-33)30-49)47(60)51-20-21-57-22-24-58(25-23-57)37-13-15-38(16-14-37)59-46-43(45(50)52-31-53-46)44(55-59)36-12-17-39(42(28-36)62-4)54-48(61)41-27-35-10-5-6-11-40(35)56(41)3/h5-6,10-12,17,27-28,31-34,37-38H,7-9,13-16,18-26,29-30H2,1-4H3,(H,51,60)(H,54,61)(H2,50,52,53)/t32-,33?,34?,37?,38?,49?/m1/s1
• InChIKey: YRKZEYODKLALCC-UBFPKWJGSA-N
• XLogP: 8.07
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.13
LogP ≤ 5	8.07
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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 90148178) is N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCC(N4CCN(CCNC(=O)[C@H](C)CCC5(C)CC6CCCC(C6)C5)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is YRKZEYODKLALCC-UBFPKWJGSA-N. The full InChI is InChI=1S/C49H66N10O3/c1-32(18-19-49(2)29-33-8-7-9-34(26-33)30-49)47(60)51-20-21-57-22-24-58(25-23-57)37-13-15-38(16-14-37)59-46-43(45(50)52-31-53-46)44(55-59)36-12-17-39(42(28-36)62-4)54-48(61)41-27-35-10-5-6-11-40(35)56(41)3/h5-6,10-12,17,27-28,31-34,37-38H,7-9,13-16,18-26,29-30H2,1-4H3,(H,51,60)(H,54,61)(H2,50,52,53)/t32-,33?,34?,37?,38?,49?/m1/s1.

What are the key properties of N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 843.13 g/mol, XLogP of 8.07, 13 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-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 90148178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).