N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide

C56H68N12O6 — CID 175873973

About N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide

N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide (PubChem CID 175873973) has the molecular formula C56H68N12O6 and a molecular weight of 1005.24 g/mol. Its IUPAC name is N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
• PubChem CID: 175873973
• Molecular Formula: C56H68N12O6
• Molecular Weight: 1005.24 g/mol
• Exact Mass: 1004.54
• IUPAC Name: N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCCCOC/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C56H68N12O6/c1-4-45-55(71)65(2)46-35-59-56(63-52(46)67(45)40-18-12-13-19-40)62-44-29-26-39(34-47(44)72-3)54(70)58-30-14-7-5-6-8-15-32-73-33-17-23-48(69)66-31-16-20-41(36-66)68-53-49(51(57)60-37-61-53)50(64-68)38-24-27-43(28-25-38)74-42-21-10-9-11-22-42/h9-11,17,21-29,34-35,37,40-41,45H,4-8,12-16,18-20,30-33,36H2,1-3H3,(H,58,70)(H2,57,60,61)(H,59,62,63)/b23-17+/t41-,45-/m1/s1
• InChIKey: QJMGPIGZOBCPIX-KQNGTECQSA-N
• XLogP: 9.42
• TPSA: 208.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.24
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

The IUPAC name of N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide (CID 175873973) is N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide.

What is the SMILES notation for N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

The canonical SMILES for N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCCCOC/C=C/C(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

The InChIKey is QJMGPIGZOBCPIX-KQNGTECQSA-N. The full InChI is InChI=1S/C56H68N12O6/c1-4-45-55(71)65(2)46-35-59-56(63-52(46)67(45)40-18-12-13-19-40)62-44-29-26-39(34-47(44)72-3)54(70)58-30-14-7-5-6-8-15-32-73-33-17-23-48(69)66-31-16-20-41(36-66)68-53-49(51(57)60-37-61-53)50(64-68)38-24-27-43(28-25-38)74-42-21-10-9-11-22-42/h9-11,17,21-29,34-35,37,40-41,45H,4-8,12-16,18-20,30-33,36H2,1-3H3,(H,58,70)(H2,57,60,61)(H,59,62,63)/b23-17+/t41-,45-/m1/s1.

What are the key properties of N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?

N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 1005.24 g/mol, XLogP of 9.42, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]octyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 175873973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).