[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone

C16H21N5OS — CID 56749468

IUPAC[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1Cc2cnc(CC(C)C)nc2C1
InChIInChI=1S/C16H21N5OS/c1-4-5-12-15(23-20-19-12)16(22)21-8-11-7-17-14(6-10(2)3)18-13(11)9-21/h7,10H,4-6,8-9H2,1-3H3
InChIKeyWWBXMKGYSDAUOJ-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.64
Rot. Bonds5

About [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone

[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 56749468) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID56749468
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1Cc2cnc(CC(C)C)nc2C1
InChIInChI=1S/C16H21N5OS/c1-4-5-12-15(23-20-19-12)16(22)21-8-11-7-17-14(6-10(2)3)18-13(11)9-21/h7,10H,4-6,8-9H2,1-3H3
InChIKeyWWBXMKGYSDAUOJ-UHFFFAOYSA-N
XLogP2.64
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone (CID 56749468) is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1Cc2cnc(CC(C)C)nc2C1.
What is the InChIKey of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is WWBXMKGYSDAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-4-5-12-15(23-20-19-12)16(22)21-8-11-7-17-14(6-10(2)3)18-13(11)9-21/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone?
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 331.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 56749468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).