2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol

C34H46N8O — CID 155147113

About 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol

2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol (PubChem CID 155147113) has the molecular formula C34H46N8O and a molecular weight of 582.80 g/mol. Its IUPAC name is 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
• PubChem CID: 155147113
• Molecular Formula: C34H46N8O
• Molecular Weight: 582.80 g/mol
• Exact Mass: 582.38
• IUPAC Name: 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C(C)(C)C)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)CC1
• InChI: InChI=1S/C34H46N8O/c1-33(2,3)29-22-24-23-35-32(38-31(24)42(29)30-9-7-8-28(37-30)34(4,5)43)36-25-10-12-26(13-11-25)40-16-14-27(15-17-40)41-20-18-39(6)19-21-41/h7-13,22-23,27,43H,14-21H2,1-6H3,(H,35,36,38)
• InChIKey: CZQXHRARVPFKIP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 85.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.80
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol (CID 155147113) is 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol is CN1CCN(C2CCN(c3ccc(Nc4ncc5cc(C(C)(C)C)n(-c6cccc(C(C)(C)O)n6)c5n4)cc3)CC2)CC1.

What is the InChIKey of 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?

The InChIKey is CZQXHRARVPFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O/c1-33(2,3)29-22-24-23-35-32(38-31(24)42(29)30-9-7-8-28(37-30)34(4,5)43)36-25-10-12-26(13-11-25)40-16-14-27(15-17-40)41-20-18-39(6)19-21-41/h7-13,22-23,27,43H,14-21H2,1-6H3,(H,35,36,38).

What are the key properties of 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol?

2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 582.80 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155147113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).