(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone

C17H22N4OS — CID 56741718

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cs1
InChIInChI=1S/C17H22N4OS/c1-5-6-14-19-13(10-23-14)15(22)21-8-11-7-18-16(17(2,3)4)20-12(11)9-21/h7,10H,5-6,8-9H2,1-4H3
InChIKeyVXMBRHKEBGCSPT-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.34
Rot. Bonds3

About (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 56741718) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID56741718
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cs1
InChIInChI=1S/C17H22N4OS/c1-5-6-14-19-13(10-23-14)15(22)21-8-11-7-18-16(17(2,3)4)20-12(11)9-21/h7,10H,5-6,8-9H2,1-4H3
InChIKeyVXMBRHKEBGCSPT-UHFFFAOYSA-N
XLogP3.34
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone (CID 56741718) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cs1.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is VXMBRHKEBGCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-5-6-14-19-13(10-23-14)15(22)21-8-11-7-18-16(17(2,3)4)20-12(11)9-21/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56741718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).