3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate

C29H34N6O5S — CID 176885879

IUPAC3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)cc1
InChIInChI=1S/C29H34N6O5S/c1-20-9-12-24(13-10-20)41(37,38)40-16-6-15-39-23-11-14-26(30-19-23)32-29-31-18-21-17-25(28(36)34(2)3)35(27(21)33-29)22-7-4-5-8-22/h9-14,17-19,22H,4-8,15-16H2,1-3H3,(H,30,31,32,33)
InChIKeyHXGVOZVFEBKEIW-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.87
Rot. Bonds11

About 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate

3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate (PubChem CID 176885879) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate
PubChem CID176885879
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCOc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)cc1
InChIInChI=1S/C29H34N6O5S/c1-20-9-12-24(13-10-20)41(37,38)40-16-6-15-39-23-11-14-26(30-19-23)32-29-31-18-21-17-25(28(36)34(2)3)35(27(21)33-29)22-7-4-5-8-22/h9-14,17-19,22H,4-8,15-16H2,1-3H3,(H,30,31,32,33)
InChIKeyHXGVOZVFEBKEIW-UHFFFAOYSA-N
XLogP4.87
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate (CID 176885879) is 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCOc2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)cc1.
What is the InChIKey of 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate?
The InChIKey is HXGVOZVFEBKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-20-9-12-24(13-10-20)41(37,38)40-16-6-15-39-23-11-14-26(30-19-23)32-29-31-18-21-17-25(28(36)34(2)3)35(27(21)33-29)22-7-4-5-8-22/h9-14,17-19,22H,4-8,15-16H2,1-3H3,(H,30,31,32,33).
What are the key properties of 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate?
3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate has a molecular weight of 578.70 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 176885879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).