5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H25ClN4OS — CID 56569926

IUPAC5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)NC1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H25ClN4OS/c1-13(2)23-14-7-9-26(10-8-14)11-18-24-20(27)19-16(12-28-21(19)25-18)15-5-3-4-6-17(15)22/h3-6,12-14,23H,7-11H2,1-2H3,(H,24,25,27)
InChIKeyHGYMJTNCHYJKKS-UHFFFAOYSA-N
MW416.98 g/mol
LogP4.27
Rot. Bonds5

About 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 56569926) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID56569926
Molecular FormulaC21H25ClN4OS
Molecular Weight416.98 g/mol
Exact Mass416.14
IUPAC Name5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)NC1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H25ClN4OS/c1-13(2)23-14-7-9-26(10-8-14)11-18-24-20(27)19-16(12-28-21(19)25-18)15-5-3-4-6-17(15)22/h3-6,12-14,23H,7-11H2,1-2H3,(H,24,25,27)
InChIKeyHGYMJTNCHYJKKS-UHFFFAOYSA-N
XLogP4.27
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 56569926) is 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)NC1CCN(Cc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HGYMJTNCHYJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-13(2)23-14-7-9-26(10-8-14)11-18-24-20(27)19-16(12-28-21(19)25-18)15-5-3-4-6-17(15)22/h3-6,12-14,23H,7-11H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 416.98 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 56569926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).