N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C44H57N9O3 — CID 134396661

About N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 134396661) has the molecular formula C44H57N9O3 and a molecular weight of 760.00 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 134396661
• Molecular Formula: C44H57N9O3
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.46
• IUPAC Name: N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(CCNC(=O)[C@H](C)CCC45CC(C)CC4CC(C)C5)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C44H57N9O3/c1-27-20-32-21-28(2)25-44(32,24-27)15-12-29(3)42(54)46-16-19-52-17-13-33(14-18-52)53-41-38(40(45)47-26-48-41)39(50-53)31-10-11-34(37(23-31)56-5)49-43(55)36-22-30-8-6-7-9-35(30)51(36)4/h6-11,22-23,26-29,32-33H,12-21,24-25H2,1-5H3,(H,46,54)(H,49,55)(H2,45,47,48)/t27?,28?,29-,32?,44?/m1/s1
• InChIKey: MMKNUMDDWFPLKP-RHECPXESSA-N
• XLogP: 7.46
• TPSA: 145.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 134396661) is N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(CCNC(=O)[C@H](C)CCC45CC(C)CC4CC(C)C5)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is MMKNUMDDWFPLKP-RHECPXESSA-N. The full InChI is InChI=1S/C44H57N9O3/c1-27-20-32-21-28(2)25-44(32,24-27)15-12-29(3)42(54)46-16-19-52-17-13-33(14-18-52)53-41-38(40(45)47-26-48-41)39(50-53)31-10-11-34(37(23-31)56-5)49-43(55)36-22-30-8-6-7-9-35(30)51(36)4/h6-11,22-23,26-29,32-33H,12-21,24-25H2,1-5H3,(H,46,54)(H,49,55)(H2,45,47,48)/t27?,28?,29-,32?,44?/m1/s1.

What are the key properties of N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 760.00 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 134396661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).