2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C22H26N6O2 — CID 178155437

IUPAC2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C22H26N6O2/c1-14(29)24-16-8-10-17(11-9-16)25-22-23-13-15-12-19(21(30)27(2)3)28(20(15)26-22)18-6-4-5-7-18/h8-13,18H,4-7H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyIVOYBTUNYOMRKD-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.95
Rot. Bonds5

About 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 178155437) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID178155437
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C22H26N6O2/c1-14(29)24-16-8-10-17(11-9-16)25-22-23-13-15-12-19(21(30)27(2)3)28(20(15)26-22)18-6-4-5-7-18/h8-13,18H,4-7H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyIVOYBTUNYOMRKD-UHFFFAOYSA-N
XLogP3.95
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155537
2-(4-carbamoyl-2-fluoroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155472
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
7-cyclopentyl-N,N-dimethyl-2-[[5-(3-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818402
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
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-N,N-dimethyl-2-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126538869
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
N,N-dimethyl-7-(4-oxocyclohexyl)-2-(pyridin-2-ylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67239800
7-cyclohexyl-N,N-dimethyl-2-[[5-(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355554
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 178155437) is 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IVOYBTUNYOMRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(29)24-16-8-10-17(11-9-16)25-22-23-13-15-12-19(21(30)27(2)3)28(20(15)26-22)18-6-4-5-7-18/h8-13,18H,4-7H2,1-3H3,(H,24,29)(H,23,25,26).
What are the key properties of 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 178155437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).