(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H25N5OS — CID 50979100

IUPAC(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1sc2nc(CCN)nc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1C
InChIInChI=1S/C21H25N5OS/c1-12-13(2)28-21-19(12)20(23-17(24-21)6-7-22)25-9-14-8-15(11-25)16-4-3-5-18(27)26(16)10-14/h3-5,14-15H,6-11,22H2,1-2H3/t14-,15+/m1/s1
InChIKeyWQDUBULFFHHQNX-CABCVRRESA-N
MW395.53 g/mol
LogP2.59
Rot. Bonds3

About (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 50979100) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID50979100
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1sc2nc(CCN)nc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1C
InChIInChI=1S/C21H25N5OS/c1-12-13(2)28-21-19(12)20(23-17(24-21)6-7-22)25-9-14-8-15(11-25)16-4-3-5-18(27)26(16)10-14/h3-5,14-15H,6-11,22H2,1-2H3/t14-,15+/m1/s1
InChIKeyWQDUBULFFHHQNX-CABCVRRESA-N
XLogP2.59
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74455043
cis-(1R,3S)-2,2-dimethyl-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]cyclopropane-1-carboxylic acid
CID 98311495
(1R,9S)-11-[3-(2,5-dimethylpyrrol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124938969
(S)-[1-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 95144700
(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6568069
11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087170

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 50979100) is (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1sc2nc(CCN)nc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2c1C.
What is the InChIKey of (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WQDUBULFFHHQNX-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N5OS/c1-12-13(2)28-21-19(12)20(23-17(24-21)6-7-22)25-9-14-8-15(11-25)16-4-3-5-18(27)26(16)10-14/h3-5,14-15H,6-11,22H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 395.53 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 50979100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).