3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one

C17H22N4O2S — CID 74234387

IUPAC3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCC1CC1)N1CCN(c2ncnc3ccsc23)CC(O)C1
InChIInChI=1S/C17H22N4O2S/c22-13-9-20(15(23)4-3-12-1-2-12)6-7-21(10-13)17-16-14(5-8-24-16)18-11-19-17/h5,8,11-13,22H,1-4,6-7,9-10H2
InChIKeyZAJBREKDWXVWFR-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.89
Rot. Bonds4

About 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one

3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 74234387) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID74234387
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCC1CC1)N1CCN(c2ncnc3ccsc23)CC(O)C1
InChIInChI=1S/C17H22N4O2S/c22-13-9-20(15(23)4-3-12-1-2-12)6-7-21(10-13)17-16-14(5-8-24-16)18-11-19-17/h5,8,11-13,22H,1-4,6-7,9-10H2
InChIKeyZAJBREKDWXVWFR-UHFFFAOYSA-N
XLogP1.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one (CID 74234387) is 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one is O=C(CCC1CC1)N1CCN(c2ncnc3ccsc23)CC(O)C1.
What is the InChIKey of 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is ZAJBREKDWXVWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-13-9-20(15(23)4-3-12-1-2-12)6-7-21(10-13)17-16-14(5-8-24-16)18-11-19-17/h5,8,11-13,22H,1-4,6-7,9-10H2.
What are the key properties of 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one?
3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 346.46 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 74234387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).