(7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide

C31H32N8O3 — CID 89350525

About (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide

(7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide (PubChem CID 89350525) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide.

Molecular Properties

• Compound Name: (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide
• PubChem CID: 89350525
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide
• SMILES: NC(=O)C1C(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)C2C[C@H]1C1C(c3ccccc3)=NOC21
• InChI: InChI=1S/C31H32N8O3/c32-28(40)24-21-16-22(27-23(21)25(38-42-27)17-4-2-1-3-5-17)26(24)35-30-20-10-11-33-29(20)36-31(37-30)34-18-6-8-19(9-7-18)39-12-14-41-15-13-39/h1-11,21-24,26-27H,12-16H2,(H2,32,40)(H3,33,34,35,36,37)/t21-,22?,23?,24?,26?,27?/m0/s1
• InChIKey: AVLJHEKEAUQVAT-PMGMQOCDSA-N
• XLogP: 3.49
• TPSA: 142.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide?

The IUPAC name of (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide (CID 89350525) is (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide.

What is the SMILES notation for (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide?

The canonical SMILES for (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide is NC(=O)C1C(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ccc23)C2C[C@H]1C1C(c3ccccc3)=NOC21.

What is the InChIKey of (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide?

The InChIKey is AVLJHEKEAUQVAT-PMGMQOCDSA-N. The full InChI is InChI=1S/C31H32N8O3/c32-28(40)24-21-16-22(27-23(21)25(38-42-27)17-4-2-1-3-5-17)26(24)35-30-20-10-11-33-29(20)36-31(37-30)34-18-6-8-19(9-7-18)39-12-14-41-15-13-39/h1-11,21-24,26-27H,12-16H2,(H2,32,40)(H3,33,34,35,36,37)/t21-,22?,23?,24?,26?,27?/m0/s1.

What are the key properties of (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide?

(7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide has a molecular weight of 564.65 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-9-[[2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-8-carboxamide is sourced from PubChem (CID 89350525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).