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

C17H13N3OS — CID 90587201

IUPAC5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1Cc2cncnc2C1
InChIInChI=1S/C17H13N3OS/c21-17(20-9-14-8-18-11-19-15(14)10-20)13-5-3-12(4-6-13)16-2-1-7-22-16/h1-8,11H,9-10H2
InChIKeyZKCUSTKEZXGBSV-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.36
Rot. Bonds2

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

5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone (PubChem CID 90587201) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone
PubChem CID90587201
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cccs2)cc1)N1Cc2cncnc2C1
InChIInChI=1S/C17H13N3OS/c21-17(20-9-14-8-18-11-19-15(14)10-20)13-5-3-12(4-6-13)16-2-1-7-22-16/h1-8,11H,9-10H2
InChIKeyZKCUSTKEZXGBSV-UHFFFAOYSA-N
XLogP3.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone
CID 72719472
methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
CID 71805783
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-propylphenyl)methanone
CID 90585350
4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 71805819
6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl-(4-thiophen-2-ylphenyl)methanone
CID 91625048
(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 71805809
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 71805800
(4-bromophenyl)-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 90621009
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-(4-fluorophenyl)methanone
CID 90620866
(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 90585394
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(2,5-dimethylphenyl)methanone
CID 90585336
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(5-ethyl-1,3-thiazol-2-yl)methanone
CID 154742387

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone (CID 90587201) is 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone is O=C(c1ccc(-c2cccs2)cc1)N1Cc2cncnc2C1.
What is the InChIKey of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is ZKCUSTKEZXGBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS/c21-17(20-9-14-8-18-11-19-15(14)10-20)13-5-3-12(4-6-13)16-2-1-7-22-16/h1-8,11H,9-10H2.
What are the key properties of 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone?
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 307.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 90587201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).