3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C29H34N8O4 — CID 150149781

IUPAC3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)O)cn3)nc2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C29H34N8O4/c1-34(2)27(39)23-11-19-13-31-28(33-25(19)37(23)22-10-16-3-4-17(22)9-16)32-24-8-5-18(12-30-24)26(38)35-14-20-6-7-21(15-35)36(20)29(40)41/h5,8,11-13,16-17,20-22H,3-4,6-7,9-10,14-15H2,1-2H3,(H,40,41)(H,30,31,32,33)/t16-,17+,20?,21?,22+/m0/s1
InChIKeyFEZUYWNQEPBIAX-MZTZDEEVSA-N
MW558.64 g/mol
LogP3.60
Rot. Bonds5

About 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 150149781) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID150149781
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Name3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)O)cn3)nc2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C29H34N8O4/c1-34(2)27(39)23-11-19-13-31-28(33-25(19)37(23)22-10-16-3-4-17(22)9-16)32-24-8-5-18(12-30-24)26(38)35-14-20-6-7-21(15-35)36(20)29(40)41/h5,8,11-13,16-17,20-22H,3-4,6-7,9-10,14-15H2,1-2H3,(H,40,41)(H,30,31,32,33)/t16-,17+,20?,21?,22+/m0/s1
InChIKeyFEZUYWNQEPBIAX-MZTZDEEVSA-N
XLogP3.60
TPSA136.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

7-[(2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355300
7-cyclopentyl-2-[[5-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
CID 157389733
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;7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159772504
7-cycloheptyl-N,N-dimethyl-2-[[5-(7-oxo-2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 163909708
tert-butyl 3-(6-aminopyridine-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;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 157432578
7-cyclopentyl-2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 175224025
tert-butyl 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67354533
tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 158896773
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
7-cycloheptyl-2-[[5-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 123229471
7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 171527817
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 150149781) is 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)O)cn3)nc2n1[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FEZUYWNQEPBIAX-MZTZDEEVSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-34(2)27(39)23-11-19-13-31-28(33-25(19)37(23)22-10-16-3-4-17(22)9-16)32-24-8-5-18(12-30-24)26(38)35-14-20-6-7-21(15-35)36(20)29(40)41/h5,8,11-13,16-17,20-22H,3-4,6-7,9-10,14-15H2,1-2H3,(H,40,41)(H,30,31,32,33)/t16-,17+,20?,21?,22+/m0/s1.
What are the key properties of 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[7-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 150149781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).