tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate

C33H42N8O4 — CID 118000194

IUPACtert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate
SMILESCc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ncc1C(=O)N1CC2CC3(C(=O)OC(C)(C)C)CC(C1)N23
InChIInChI=1S/C33H42N8O4/c1-19-11-26(36-31-35-15-20-12-25(29(43)38(5)6)40(27(20)37-31)21-9-7-8-10-21)34-16-24(19)28(42)39-17-22-13-33(14-23(18-39)41(22)33)30(44)45-32(2,3)4/h11-12,15-16,21-23H,7-10,13-14,17-18H2,1-6H3,(H,34,35,36,37)
InChIKeyVSCYQLLLOWTZPJ-UHFFFAOYSA-N
MW614.75 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate

tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate (PubChem CID 118000194) has the molecular formula C33H42N8O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate
PubChem CID118000194
Molecular FormulaC33H42N8O4
Molecular Weight614.75 g/mol
Exact Mass614.33
IUPAC Nametert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate
SMILESCc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ncc1C(=O)N1CC2CC3(C(=O)OC(C)(C)C)CC(C1)N23
InChIInChI=1S/C33H42N8O4/c1-19-11-26(36-31-35-15-20-12-25(29(43)38(5)6)40(27(20)37-31)21-9-7-8-10-21)34-16-24(19)28(42)39-17-22-13-33(14-23(18-39)41(22)33)30(44)45-32(2,3)4/h11-12,15-16,21-23H,7-10,13-14,17-18H2,1-6H3,(H,34,35,36,37)
InChIKeyVSCYQLLLOWTZPJ-UHFFFAOYSA-N
XLogP4.08
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.75
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate (CID 118000194) is tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate is Cc1cc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)ncc1C(=O)N1CC2CC3(C(=O)OC(C)(C)C)CC(C1)N23.
What is the InChIKey of tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate?
The InChIKey is VSCYQLLLOWTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O4/c1-19-11-26(36-31-35-15-20-12-25(29(43)38(5)6)40(27(20)37-31)21-9-7-8-10-21)34-16-24(19)28(42)39-17-22-13-33(14-23(18-39)41(22)33)30(44)45-32(2,3)4/h11-12,15-16,21-23H,7-10,13-14,17-18H2,1-6H3,(H,34,35,36,37).
What are the key properties of tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate?
tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate is sourced from PubChem (CID 118000194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).