[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H22N8OS — CID 86302552

IUPAC[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22N8OS/c1-14-6-10-27(21-25-18(22)16-7-13-31-19(16)26-21)11-12-28(14)20(30)15-4-2-3-5-17(15)29-23-8-9-24-29/h2-5,7-9,13-14H,6,10-12H2,1H3,(H2,22,25,26)/t14-/m1/s1
InChIKeyHZJTWMIUOYBHLN-CQSZACIVSA-N
MW434.53 g/mol
LogP2.60
Rot. Bonds3

About [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 86302552) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID86302552
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22N8OS/c1-14-6-10-27(21-25-18(22)16-7-13-31-19(16)26-21)11-12-28(14)20(30)15-4-2-3-5-17(15)29-23-8-9-24-29/h2-5,7-9,13-14H,6,10-12H2,1H3,(H2,22,25,26)/t14-/m1/s1
InChIKeyHZJTWMIUOYBHLN-CQSZACIVSA-N
XLogP2.60
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 86302552) is [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HZJTWMIUOYBHLN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N8OS/c1-14-6-10-27(21-25-18(22)16-7-13-31-19(16)26-21)11-12-28(14)20(30)15-4-2-3-5-17(15)29-23-8-9-24-29/h2-5,7-9,13-14H,6,10-12H2,1H3,(H2,22,25,26)/t14-/m1/s1.
What are the key properties of [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 434.53 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(4-aminothieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 86302552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).