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

C14H17N5OS — CID 56743995

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3
InChIKeyQJMNAMANSJFNTB-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.09
Rot. Bonds1

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

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone (PubChem CID 56743995) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone
PubChem CID56743995
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3
InChIKeyQJMNAMANSJFNTB-UHFFFAOYSA-N
XLogP2.09
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Isopropyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-YL)methyl]pyrimidine-5-carboxamide
CID 56880610
(4-methyl-1,2,3-thiadiazol-5-yl)(2-morpholino-5H-pyrrolo[3,4-d]pyrimidin-6(7H)-yl)methanone
CID 86264555
2-(dimethylamino)-6-(1-ethylpyrazol-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 52104818
6-propyl-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 52234089
2-ethyl-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56750157
6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56750537
3-Methyl-5-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 166240620
2-isobutyl-6-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56746560
[4-(Azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpyrazol-4-yl)methanone
CID 134410819
2-(dimethylamino)-6-(2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 52233298
6-butyl-2-pyrrolidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 52234088
(2-Tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 56742433

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone (CID 56743995) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is QJMNAMANSJFNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-8-11(21-18-17-8)12(20)19-6-9-5-15-13(14(2,3)4)16-10(9)7-19/h5H,6-7H2,1-4H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 303.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 56743995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).