benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C34H38N8O5 — CID 67355740

IUPACbenzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5COCC(C4)N5C(=O)OCc4ccccc4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H38N8O5/c1-39(2)32(44)28-14-24-16-36-33(38-30(24)42(28)25-10-6-7-11-25)37-29-13-12-23(15-35-29)31(43)40-17-26-20-46-21-27(18-40)41(26)34(45)47-19-22-8-4-3-5-9-22/h3-5,8-9,12-16,25-27H,6-7,10-11,17-21H2,1-2H3,(H,35,36,37,38)
InChIKeyVGXXXFKDUJTTOC-UHFFFAOYSA-N
MW638.73 g/mol
LogP4.25
Rot. Bonds7

About benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 67355740) has the molecular formula C34H38N8O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID67355740
Molecular FormulaC34H38N8O5
Molecular Weight638.73 g/mol
Exact Mass638.30
IUPAC Namebenzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5COCC(C4)N5C(=O)OCc4ccccc4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H38N8O5/c1-39(2)32(44)28-14-24-16-36-33(38-30(24)42(28)25-10-6-7-11-25)37-29-13-12-23(15-35-29)31(43)40-17-26-20-46-21-27(18-40)41(26)34(45)47-19-22-8-4-3-5-9-22/h3-5,8-9,12-16,25-27H,6-7,10-11,17-21H2,1-2H3,(H,35,36,37,38)
InChIKeyVGXXXFKDUJTTOC-UHFFFAOYSA-N
XLogP4.25
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 67355740) is benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5COCC(C4)N5C(=O)OCc4ccccc4)cn3)nc2n1C1CCCC1.
What is the InChIKey of benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VGXXXFKDUJTTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O5/c1-39(2)32(44)28-14-24-16-36-33(38-30(24)42(28)25-10-6-7-11-25)37-29-13-12-23(15-35-29)31(43)40-17-26-20-46-21-27(18-40)41(26)34(45)47-19-22-8-4-3-5-9-22/h3-5,8-9,12-16,25-27H,6-7,10-11,17-21H2,1-2H3,(H,35,36,37,38).
What are the key properties of benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 638.73 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 67355740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).