1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

C12H12ClN5OS — CID 134480971

IUPAC1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(NCc3nccs3)c2C1
InChIInChI=1S/C12H12ClN5OS/c1-7(19)18-5-8-9(6-18)16-12(13)17-11(8)15-4-10-14-2-3-20-10/h2-3H,4-6H2,1H3,(H,15,16,17)
InChIKeyDYDWYIXFSUNPNZ-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.06
Rot. Bonds3

About 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone

1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (PubChem CID 134480971) has the molecular formula C12H12ClN5OS and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
PubChem CID134480971
Molecular FormulaC12H12ClN5OS
Molecular Weight309.78 g/mol
Exact Mass309.05
IUPAC Name1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(Cl)nc(NCc3nccs3)c2C1
InChIInChI=1S/C12H12ClN5OS/c1-7(19)18-5-8-9(6-18)16-12(13)17-11(8)15-4-10-14-2-3-20-10/h2-3H,4-6H2,1H3,(H,15,16,17)
InChIKeyDYDWYIXFSUNPNZ-UHFFFAOYSA-N
XLogP2.06
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone 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 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone (CID 134480971) is 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is CC(=O)N1Cc2nc(Cl)nc(NCc3nccs3)c2C1.
What is the InChIKey of 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
The InChIKey is DYDWYIXFSUNPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5OS/c1-7(19)18-5-8-9(6-18)16-12(13)17-11(8)15-4-10-14-2-3-20-10/h2-3H,4-6H2,1H3,(H,15,16,17).
What are the key properties of 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone?
1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone has a molecular weight of 309.78 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1,3-thiazol-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 134480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).