(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone

C17H21N5OS — CID 56739295

IUPAC(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
SMILESCCc1ncc2c(n1)CN(C(=O)c1cnc(CN3CCCC3)s1)C2
InChIInChI=1S/C17H21N5OS/c1-2-15-18-7-12-9-22(10-13(12)20-15)17(23)14-8-19-16(24-14)11-21-5-3-4-6-21/h7-8H,2-6,9-11H2,1H3
InChIKeyWKGIIJDMCYACQI-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.25
Rot. Bonds4

About (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone

(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 56739295) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
PubChem CID56739295
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
SMILESCCc1ncc2c(n1)CN(C(=O)c1cnc(CN3CCCC3)s1)C2
InChIInChI=1S/C17H21N5OS/c1-2-15-18-7-12-9-22(10-13(12)20-15)17(23)14-8-19-16(24-14)11-21-5-3-4-6-21/h7-8H,2-6,9-11H2,1H3
InChIKeyWKGIIJDMCYACQI-UHFFFAOYSA-N
XLogP2.25
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone (CID 56739295) is (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone is CCc1ncc2c(n1)CN(C(=O)c1cnc(CN3CCCC3)s1)C2.
What is the InChIKey of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is WKGIIJDMCYACQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-2-15-18-7-12-9-22(10-13(12)20-15)17(23)14-8-19-16(24-14)11-21-5-3-4-6-21/h7-8H,2-6,9-11H2,1H3.
What are the key properties of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone?
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 343.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 56739295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).