7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C28H36N8O2S — CID 155533268

IUPAC7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCCN=C=S)cn3)nc2n1C1CCCC1
InChIInChI=1S/C28H36N8O2S/c1-35(2)27(38)23-16-21-18-32-28(34-25(21)36(23)22-10-6-7-11-22)33-24-13-12-20(17-31-24)26(37)30-15-9-5-3-4-8-14-29-19-39/h12-13,16-18,22H,3-11,14-15H2,1-2H3,(H,30,37)(H,31,32,33,34)
InChIKeyRPWOBEQDJXSYJB-UHFFFAOYSA-N
MW548.72 g/mol
LogP5.17
Rot. Bonds13

About 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155533268) has the molecular formula C28H36N8O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID155533268
Molecular FormulaC28H36N8O2S
Molecular Weight548.72 g/mol
Exact Mass548.27
IUPAC Name7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCCN=C=S)cn3)nc2n1C1CCCC1
InChIInChI=1S/C28H36N8O2S/c1-35(2)27(38)23-16-21-18-32-28(34-25(21)36(23)22-10-6-7-11-22)33-24-13-12-20(17-31-24)26(37)30-15-9-5-3-4-8-14-29-19-39/h12-13,16-18,22H,3-11,14-15H2,1-2H3,(H,30,37)(H,31,32,33,34)
InChIKeyRPWOBEQDJXSYJB-UHFFFAOYSA-N
XLogP5.17
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818580
7-cyclopentyl-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44819647
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
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
2-[[5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818221
3-[[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]oxy]propyl 4-methylbenzenesulfonate
CID 176885879
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
2-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 146244200
7-cyclopentyl-2-[[5-[4-(4-ethynylbenzoyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 171527817

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 155533268) is 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCCCN=C=S)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RPWOBEQDJXSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2S/c1-35(2)27(38)23-16-21-18-32-28(34-25(21)36(23)22-10-6-7-11-22)33-24-13-12-20(17-31-24)26(37)30-15-9-5-3-4-8-14-29-19-39/h12-13,16-18,22H,3-11,14-15H2,1-2H3,(H,30,37)(H,31,32,33,34).
What are the key properties of 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 548.72 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-(7-isothiocyanatoheptylcarbamoyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155533268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).