3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H21N5O3 — CID 167935400

IUPAC3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(NCC5CC5)ncn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H21N5O3/c27-19-6-5-17(20(28)25-19)26-10-14-7-13(3-4-15(14)21(26)29)16-8-18(24-11-23-16)22-9-12-1-2-12/h3-4,7-8,11-12,17H,1-2,5-6,9-10H2,(H,22,23,24)(H,25,27,28)
InChIKeyQLCFGBNQYZTVNS-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.73
Rot. Bonds5

About 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167935400) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167935400
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(NCC5CC5)ncn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H21N5O3/c27-19-6-5-17(20(28)25-19)26-10-14-7-13(3-4-15(14)21(26)29)16-8-18(24-11-23-16)22-9-12-1-2-12/h3-4,7-8,11-12,17H,1-2,5-6,9-10H2,(H,22,23,24)(H,25,27,28)
InChIKeyQLCFGBNQYZTVNS-UHFFFAOYSA-N
XLogP1.73
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
CID 167906136
3-[6-(6-ethoxypyrazin-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167854838
3-[6-[6-(cyclopentylmethoxy)pyrazin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166427075
3-[3-oxo-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240699
3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165403405
3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167762203
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331
methyl 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,2-oxazol-5-yl]acetate
CID 177241489
3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 170695390
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167935400) is 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(NCC5CC5)ncn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QLCFGBNQYZTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-19-6-5-17(20(28)25-19)26-10-14-7-13(3-4-15(14)21(26)29)16-8-18(24-11-23-16)22-9-12-1-2-12/h3-4,7-8,11-12,17H,1-2,5-6,9-10H2,(H,22,23,24)(H,25,27,28).
What are the key properties of 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 391.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167935400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).