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-2-carboxylate

C35H49N9O4 — CID 67355996

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-2-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(N5)C4C(=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)44-26(31(46)41(7)8)17-22-19-37-33(40-29(22)44)39-27-12-9-21(18-36-27)30(45)43-20-23-10-11-25(38-23)28(43)32(47)48-35(4,5)6/h9,12,17-19,23-25,28,38H,10-11,13-16,20H2,1-8H3,(H,36,37,39,40)
InChIKeyUGJKQAKYRIJEID-UHFFFAOYSA-N
MW659.84 g/mol
LogP3.99
Rot. Bonds6

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-2-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-2-carboxylate (PubChem CID 67355996) 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-2-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-2-carboxylate
PubChem CID67355996
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-2-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(N5)C4C(=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)44-26(31(46)41(7)8)17-22-19-37-33(40-29(22)44)39-27-12-9-21(18-36-27)30(45)43-20-23-10-11-25(38-23)28(43)32(47)48-35(4,5)6/h9,12,17-19,23-25,28,38H,10-11,13-16,20H2,1-8H3,(H,36,37,39,40)
InChIKeyUGJKQAKYRIJEID-UHFFFAOYSA-N
XLogP3.99
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-2-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-2-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-2-carboxylate (CID 67355996) 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-2-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-2-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-2-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(N5)C4C(=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-2-carboxylate?
The InChIKey is UGJKQAKYRIJEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N9O4/c1-34(2,3)42-15-13-24(14-16-42)44-26(31(46)41(7)8)17-22-19-37-33(40-29(22)44)39-27-12-9-21(18-36-27)30(45)43-20-23-10-11-25(38-23)28(43)32(47)48-35(4,5)6/h9,12,17-19,23-25,28,38H,10-11,13-16,20H2,1-8H3,(H,36,37,39,40).
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-2-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-2-carboxylate has a molecular weight of 659.84 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-2-carboxylate is sourced from PubChem (CID 67355996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).