benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C34H38N8O4 — CID 67355731

IUPACbenzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C5CCC4CN(C(=O)OCc4ccccc4)C5)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H38N8O4/c1-39(2)32(44)28-16-24-18-36-33(38-30(24)42(28)25-10-6-7-11-25)37-29-15-12-23(17-35-29)31(43)41-26-13-14-27(41)20-40(19-26)34(45)46-21-22-8-4-3-5-9-22/h3-5,8-9,12,15-18,25-27H,6-7,10-11,13-14,19-21H2,1-2H3,(H,35,36,37,38)
InChIKeyBTNYOFYWGYYTFI-UHFFFAOYSA-N
MW622.73 g/mol
LogP5.01
Rot. Bonds7

About benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 67355731) has the molecular formula C34H38N8O4 and a molecular weight of 622.73 g/mol. Its IUPAC name is benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID67355731
Molecular FormulaC34H38N8O4
Molecular Weight622.73 g/mol
Exact Mass622.30
IUPAC Namebenzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C5CCC4CN(C(=O)OCc4ccccc4)C5)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H38N8O4/c1-39(2)32(44)28-16-24-18-36-33(38-30(24)42(28)25-10-6-7-11-25)37-29-15-12-23(17-35-29)31(43)41-26-13-14-27(41)20-40(19-26)34(45)46-21-22-8-4-3-5-9-22/h3-5,8-9,12,15-18,25-27H,6-7,10-11,13-14,19-21H2,1-2H3,(H,35,36,37,38)
InChIKeyBTNYOFYWGYYTFI-UHFFFAOYSA-N
XLogP5.01
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 67355731) is benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C5CCC4CN(C(=O)OCc4ccccc4)C5)cn3)nc2n1C1CCCC1.
What is the InChIKey of benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is BTNYOFYWGYYTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O4/c1-39(2)32(44)28-16-24-18-36-33(38-30(24)42(28)25-10-6-7-11-25)37-29-15-12-23(17-35-29)31(43)41-26-13-14-27(41)20-40(19-26)34(45)46-21-22-8-4-3-5-9-22/h3-5,8-9,12,15-18,25-27H,6-7,10-11,13-14,19-21H2,1-2H3,(H,35,36,37,38).
What are the key properties of benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 67355731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).