7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one

C23H30N6O — CID 58015854

IUPAC7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21
InChIInChI=1S/C23H30N6O/c1-23(2)19-15-25-22(27-20(19)29(21(23)30)18-5-3-4-6-18)26-16-7-9-17(10-8-16)28-13-11-24-12-14-28/h7-10,15,18,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKeyQTHGFKIFWQPXGO-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.20
Rot. Bonds4

About 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one

7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58015854) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58015854
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21
InChIInChI=1S/C23H30N6O/c1-23(2)19-15-25-22(27-20(19)29(21(23)30)18-5-3-4-6-18)26-16-7-9-17(10-8-16)28-13-11-24-12-14-28/h7-10,15,18,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKeyQTHGFKIFWQPXGO-UHFFFAOYSA-N
XLogP3.20
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one (CID 58015854) is 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)N(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc21.
What is the InChIKey of 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QTHGFKIFWQPXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-23(2)19-15-25-22(27-20(19)29(21(23)30)18-5-3-4-6-18)26-16-7-9-17(10-8-16)28-13-11-24-12-14-28/h7-10,15,18,24H,3-6,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 406.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5,5-dimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58015854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).