(2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide

C41H54N8O3 — CID 130411073

About (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide

(2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide (PubChem CID 130411073) has the molecular formula C41H54N8O3 and a molecular weight of 706.94 g/mol. Its IUPAC name is (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide
• PubChem CID: 130411073
• Molecular Formula: C41H54N8O3
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.43
• IUPAC Name: (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide
• SMILES: C=C1CCCC(CC)(CC[C@@H](C)C(=O)NCCN2CCC(n3nc(-c4ccc(Oc5ccccc5)c(NC(=O)CC)c4)c4c(N)ncnc43)CC2)C1
• InChI: InChI=1S/C41H54N8O3/c1-5-35(50)46-33-25-30(14-15-34(33)52-32-12-8-7-9-13-32)37-36-38(42)44-27-45-39(36)49(47-37)31-17-22-48(23-18-31)24-21-43-40(51)29(4)16-20-41(6-2)19-10-11-28(3)26-41/h7-9,12-15,25,27,29,31H,3,5-6,10-11,16-24,26H2,1-2,4H3,(H,43,51)(H,46,50)(H2,42,44,45)/t29-,41?/m1/s1
• InChIKey: LIEWMVIWHFAAPE-BWCOESTKSA-N
• XLogP: 7.91
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide?

The IUPAC name of (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide (CID 130411073) is (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide?

The canonical SMILES for (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide is C=C1CCCC(CC)(CC[C@@H](C)C(=O)NCCN2CCC(n3nc(-c4ccc(Oc5ccccc5)c(NC(=O)CC)c4)c4c(N)ncnc43)CC2)C1.

What is the InChIKey of (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide?

The InChIKey is LIEWMVIWHFAAPE-BWCOESTKSA-N. The full InChI is InChI=1S/C41H54N8O3/c1-5-35(50)46-33-25-30(14-15-34(33)52-32-12-8-7-9-13-32)37-36-38(42)44-27-45-39(36)49(47-37)31-17-22-48(23-18-31)24-21-43-40(51)29(4)16-20-41(6-2)19-10-11-28(3)26-41/h7-9,12-15,25,27,29,31H,3,5-6,10-11,16-24,26H2,1-2,4H3,(H,43,51)(H,46,50)(H2,42,44,45)/t29-,41?/m1/s1.

What are the key properties of (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide?

(2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide has a molecular weight of 706.94 g/mol, XLogP of 7.91, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(propanoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-4-(1-ethyl-3-methylidenecyclohexyl)-2-methylbutanamide is sourced from PubChem (CID 130411073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).