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

C21H23ClN6O2 — CID 178155537

IUPAC2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(N)=O)cc3Cl)nc2n1C1CCCC1
InChIInChI=1S/C21H23ClN6O2/c1-27(2)20(30)17-10-13-11-24-21(26-19(13)28(17)14-5-3-4-6-14)25-16-8-7-12(18(23)29)9-15(16)22/h7-11,14H,3-6H2,1-2H3,(H2,23,29)(H,24,25,26)
InChIKeyAGAVZKMIORWOTO-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.74
Rot. Bonds5

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

2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 178155537) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID178155537
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(N)=O)cc3Cl)nc2n1C1CCCC1
InChIInChI=1S/C21H23ClN6O2/c1-27(2)20(30)17-10-13-11-24-21(26-19(13)28(17)14-5-3-4-6-14)25-16-8-7-12(18(23)29)9-15(16)22/h7-11,14H,3-6H2,1-2H3,(H2,23,29)(H,24,25,26)
InChIKeyAGAVZKMIORWOTO-UHFFFAOYSA-N
XLogP3.74
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-carbamoyl-2-fluoroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155472
2-(4-acetamidoanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155437
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-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
CID 157389733
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
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
4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylic acid
CID 67496418
[[2-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,4-dihydropyridin-5-yl]-methylamino]methyl-methylazanium
CID 142567297
2-[[5-[4-[(E)-4-(2-chlorophenyl)-4-oxobut-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 171527782
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 178155537) is 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(N)=O)cc3Cl)nc2n1C1CCCC1.
What is the InChIKey of 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is AGAVZKMIORWOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-27(2)20(30)17-10-13-11-24-21(26-19(13)28(17)14-5-3-4-6-14)25-16-8-7-12(18(23)29)9-15(16)22/h7-11,14H,3-6H2,1-2H3,(H2,23,29)(H,24,25,26).
What are the key properties of 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 426.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-chloroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 178155537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).