3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate

C46H60N11O3- — CID 170586359

About 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate

3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate (PubChem CID 170586359) has the molecular formula C46H60N11O3- and a molecular weight of 815.06 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate
• PubChem CID: 170586359
• Molecular Formula: C46H60N11O3-
• Molecular Weight: 815.06 g/mol
• Exact Mass: 814.49
• IUPAC Name: 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C5CCN(CCC6CCN(c7ccc(C8CCC(=O)N=C8[O-])cc7)CC6)CC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C46H61N11O3/c1-52(2)45(60)40-29-34-30-48-46(51-43(34)57(40)37-5-3-4-6-37)49-41-13-11-38(31-47-41)56-27-25-55(26-28-56)36-18-21-53(22-19-36)20-15-32-16-23-54(24-17-32)35-9-7-33(8-10-35)39-12-14-42(58)50-44(39)59/h7-11,13,29-32,36-37,39H,3-6,12,14-28H2,1-2H3,(H,50,58,59)(H,47,48,49,51)/p-1
• InChIKey: GXFHHXUOBGRUOU-UHFFFAOYSA-M
• XLogP: 5.44
• TPSA: 141.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate?

The IUPAC name of 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate (CID 170586359) is 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate.

What is the SMILES notation for 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate?

The canonical SMILES for 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C5CCN(CCC6CCN(c7ccc(C8CCC(=O)N=C8[O-])cc7)CC6)CC5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate?

The InChIKey is GXFHHXUOBGRUOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H61N11O3/c1-52(2)45(60)40-29-34-30-48-46(51-43(34)57(40)37-5-3-4-6-37)49-41-13-11-38(31-47-41)56-27-25-55(26-28-56)36-18-21-53(22-19-36)20-15-32-16-23-54(24-17-32)35-9-7-33(8-10-35)39-12-14-42(58)50-44(39)59/h7-11,13,29-32,36-37,39H,3-6,12,14-28H2,1-2H3,(H,50,58,59)(H,47,48,49,51)/p-1.

What are the key properties of 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate?

3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate has a molecular weight of 815.06 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]phenyl]-6-oxo-4,5-dihydro-3H-pyridin-2-olate is sourced from PubChem (CID 170586359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).