tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C35H49N9O4 — CID 67356194

IUPACtert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C35H49N9O4/c1-34(2,3)42-15-13-24(14-16-42)44-27(31(46)40(7)8)17-23-19-37-32(39-29(23)44)38-28-12-9-22(18-36-28)30(45)41-20-25-10-11-26(21-41)43(25)33(47)48-35(4,5)6/h9,12,17-19,24-26H,10-11,13-16,20-21H2,1-8H3,(H,36,37,38,39)
InChIKeyKNHYHIILHGOPBR-UHFFFAOYSA-N
MW659.84 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67356194) has the molecular formula C35H49N9O4 and a molecular weight of 659.84 g/mol. Its IUPAC name is tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67356194
Molecular FormulaC35H49N9O4
Molecular Weight659.84 g/mol
Exact Mass659.39
IUPAC Nametert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCN(C(C)(C)C)CC1
InChIInChI=1S/C35H49N9O4/c1-34(2,3)42-15-13-24(14-16-42)44-27(31(46)40(7)8)17-23-19-37-32(39-29(23)44)38-28-12-9-22(18-36-28)30(45)41-20-25-10-11-26(21-41)43(25)33(47)48-35(4,5)6/h9,12,17-19,24-26H,10-11,13-16,20-21H2,1-8H3,(H,36,37,38,39)
InChIKeyKNHYHIILHGOPBR-UHFFFAOYSA-N
XLogP4.93
TPSA129.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.84
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 67356194) is tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCN(C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KNHYHIILHGOPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N9O4/c1-34(2,3)42-15-13-24(14-16-42)44-27(31(46)40(7)8)17-23-19-37-32(39-29(23)44)38-28-12-9-22(18-36-28)30(45)41-20-25-10-11-26(21-41)43(25)33(47)48-35(4,5)6/h9,12,17-19,24-26H,10-11,13-16,20-21H2,1-8H3,(H,36,37,38,39).
What are the key properties of tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 659.84 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67356194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).