tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H39N9O4 — CID 67354471

IUPACtert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ncc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1
InChIInChI=1S/C30H39N9O4/c1-30(2,3)43-29(42)38-17-21-12-22(38)16-37(21)25(40)19-14-31-27(32-15-19)35-28-33-13-18-11-23(26(41)36(4)5)39(24(18)34-28)20-9-7-6-8-10-20/h11,13-15,20-22H,6-10,12,16-17H2,1-5H3,(H,31,32,33,34,35)
InChIKeyYZVLRNXVKXHOJF-UHFFFAOYSA-N
MW589.70 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67354471) has the molecular formula C30H39N9O4 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67354471
Molecular FormulaC30H39N9O4
Molecular Weight589.70 g/mol
Exact Mass589.31
IUPAC Nametert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ncc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1
InChIInChI=1S/C30H39N9O4/c1-30(2,3)43-29(42)38-17-21-12-22(38)16-37(21)25(40)19-14-31-27(32-15-19)35-28-33-13-18-11-23(26(41)36(4)5)39(24(18)34-28)20-9-7-6-8-10-20/h11,13-15,20-22H,6-10,12,16-17H2,1-5H3,(H,31,32,33,34,35)
InChIKeyYZVLRNXVKXHOJF-UHFFFAOYSA-N
XLogP4.01
TPSA138.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67354471) is tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ncc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1.
What is the InChIKey of tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YZVLRNXVKXHOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O4/c1-30(2,3)43-29(42)38-17-21-12-22(38)16-37(21)25(40)19-14-31-27(32-15-19)35-28-33-13-18-11-23(26(41)36(4)5)39(24(18)34-28)20-9-7-6-8-10-20/h11,13-15,20-22H,6-10,12,16-17H2,1-5H3,(H,31,32,33,34,35).
What are the key properties of tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 589.70 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67354471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).