(3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H17N5O2 — CID 7212190

IUPAC(3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H17N5O2/c23-15-12-5-1-2-6-13(12)16(24)22(15)21-17-19-9-7-14(20-17)11-4-3-8-18-10-11/h3-4,7-10,12-13H,1-2,5-6H2,(H,19,20,21)/t12-,13-/m1/s1
InChIKeyCHEMYJCVLBGJPO-CHWSQXEVSA-N
MW323.36 g/mol
LogP2.04
Rot. Bonds3

About (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 7212190) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID7212190
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H17N5O2/c23-15-12-5-1-2-6-13(12)16(24)22(15)21-17-19-9-7-14(20-17)11-4-3-8-18-10-11/h3-4,7-10,12-13H,1-2,5-6H2,(H,19,20,21)/t12-,13-/m1/s1
InChIKeyCHEMYJCVLBGJPO-CHWSQXEVSA-N
XLogP2.04
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione 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 (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 7212190) is (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CHEMYJCVLBGJPO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-15-12-5-1-2-6-13(12)16(24)22(15)21-17-19-9-7-14(20-17)11-4-3-8-18-10-11/h3-4,7-10,12-13H,1-2,5-6H2,(H,19,20,21)/t12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 323.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 7212190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).