tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol

C34H52ClN5O6 — CID 162740513

About tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol

tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol (PubChem CID 162740513) has the molecular formula C34H52ClN5O6 and a molecular weight of 662.27 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol
• PubChem CID: 162740513
• Molecular Formula: C34H52ClN5O6
• Molecular Weight: 662.27 g/mol
• Exact Mass: 661.36
• IUPAC Name: tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol
• SMILES: CC.CC(C)(C)O.COc1c(C)cnc(Cn2cc(C#CCOCCCOCCC(=O)OC(C)(C)C)c3c(Cl)nc(N)nc32)c1C
• InChI: InChI=1S/C28H36ClN5O5.C4H10O.C2H6/c1-18-15-31-21(19(2)24(18)36-6)17-34-16-20(23-25(29)32-27(30)33-26(23)34)9-7-11-37-12-8-13-38-14-10-22(35)39-28(3,4)5;1-4(2,3)5;1-2/h15-16H,8,10-14,17H2,1-6H3,(H2,30,32,33);5H,1-3H3;1-2H3
• InChIKey: IVXNKPNWYIZTNJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.27
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol?

The IUPAC name of tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol (CID 162740513) is tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol.

What is the SMILES notation for tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol?

The canonical SMILES for tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol is CC.CC(C)(C)O.COc1c(C)cnc(Cn2cc(C#CCOCCCOCCC(=O)OC(C)(C)C)c3c(Cl)nc(N)nc32)c1C.

What is the InChIKey of tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol?

The InChIKey is IVXNKPNWYIZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O5.C4H10O.C2H6/c1-18-15-31-21(19(2)24(18)36-6)17-34-16-20(23-25(29)32-27(30)33-26(23)34)9-7-11-37-12-8-13-38-14-10-22(35)39-28(3,4)5;1-4(2,3)5;1-2/h15-16H,8,10-14,17H2,1-6H3,(H2,30,32,33);5H,1-3H3;1-2H3.

What are the key properties of tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol?

tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol has a molecular weight of 662.27 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[3-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]propoxy]propanoate;ethane;2-methylpropan-2-ol is sourced from PubChem (CID 162740513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).