2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C22H26Cl2N4O2S — CID 58117888

IUPAC2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4cc(Cl)cc(Cl)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26Cl2N4O2S/c23-16-11-15(12-17(24)13-16)14-1-6-28(7-2-14)22-26-19-5-10-31(29)20(19)21(27-22)25-18-3-8-30-9-4-18/h11-14,18H,1-10H2,(H,25,26,27)
InChIKeyJJDQDJBKAFRVPK-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.42
Rot. Bonds4

About 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117888) has the molecular formula C22H26Cl2N4O2S and a molecular weight of 481.45 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117888
Molecular FormulaC22H26Cl2N4O2S
Molecular Weight481.45 g/mol
Exact Mass480.12
IUPAC Name2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4cc(Cl)cc(Cl)c4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C22H26Cl2N4O2S/c23-16-11-15(12-17(24)13-16)14-1-6-28(7-2-14)22-26-19-5-10-31(29)20(19)21(27-22)25-18-3-8-30-9-4-18/h11-14,18H,1-10H2,(H,25,26,27)
InChIKeyJJDQDJBKAFRVPK-UHFFFAOYSA-N
XLogP4.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117888) is 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(c4cc(Cl)cc(Cl)c4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is JJDQDJBKAFRVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2S/c23-16-11-15(12-17(24)13-16)14-1-6-28(7-2-14)22-26-19-5-10-31(29)20(19)21(27-22)25-18-3-8-30-9-4-18/h11-14,18H,1-10H2,(H,25,26,27).
What are the key properties of 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 481.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dichlorophenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).