[4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C23H28N6O3 — CID 59420169

IUPAC[4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-c3cnn(/C(=C\C(N)=O)C4CCCC4)c3)ncnc21
InChIInChI=1S/C23H28N6O3/c1-23(2,3)22(31)32-14-28-9-8-17-20(25-13-26-21(17)28)16-11-27-29(12-16)18(10-19(24)30)15-6-4-5-7-15/h8-13,15H,4-7,14H2,1-3H3,(H2,24,30)/b18-10-
InChIKeyRKRISTQTYQDPGI-ZDLGFXPLSA-N
MW436.52 g/mol
LogP3.36
Rot. Bonds6

About [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59420169) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID59420169
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name[4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1ccc2c(-c3cnn(/C(=C\C(N)=O)C4CCCC4)c3)ncnc21
InChIInChI=1S/C23H28N6O3/c1-23(2,3)22(31)32-14-28-9-8-17-20(25-13-26-21(17)28)16-11-27-29(12-16)18(10-19(24)30)15-6-4-5-7-15/h8-13,15H,4-7,14H2,1-3H3,(H2,24,30)/b18-10-
InChIKeyRKRISTQTYQDPGI-ZDLGFXPLSA-N
XLogP3.36
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate 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 [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 59420169) is [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1ccc2c(-c3cnn(/C(=C\C(N)=O)C4CCCC4)c3)ncnc21.
What is the InChIKey of [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RKRISTQTYQDPGI-ZDLGFXPLSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2,3)22(31)32-14-28-9-8-17-20(25-13-26-21(17)28)16-11-27-29(12-16)18(10-19(24)30)15-6-4-5-7-15/h8-13,15H,4-7,14H2,1-3H3,(H2,24,30)/b18-10-.
What are the key properties of [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 436.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(Z)-3-amino-1-cyclopentyl-3-oxoprop-1-enyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59420169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).