1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one

C21H31N5OS — CID 56803856

IUPAC1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one
SMILESCc1sc2nc(CN3CCC(C)CC3)nc(N3CCNC(=O)CC3C)c2c1C
InChIInChI=1S/C21H31N5OS/c1-13-5-8-25(9-6-13)12-17-23-20(19-15(3)16(4)28-21(19)24-17)26-10-7-22-18(27)11-14(26)2/h13-14H,5-12H2,1-4H3,(H,22,27)
InChIKeyLIBDHKMYENUXLG-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.25
Rot. Bonds3

About 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one

1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one (PubChem CID 56803856) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one
PubChem CID56803856
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one
SMILESCc1sc2nc(CN3CCC(C)CC3)nc(N3CCNC(=O)CC3C)c2c1C
InChIInChI=1S/C21H31N5OS/c1-13-5-8-25(9-6-13)12-17-23-20(19-15(3)16(4)28-21(19)24-17)26-10-7-22-18(27)11-14(26)2/h13-14H,5-12H2,1-4H3,(H,22,27)
InChIKeyLIBDHKMYENUXLG-UHFFFAOYSA-N
XLogP3.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one (CID 56803856) is 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one is Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCNC(=O)CC3C)c2c1C.
What is the InChIKey of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one?
The InChIKey is LIBDHKMYENUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-13-5-8-25(9-6-13)12-17-23-20(19-15(3)16(4)28-21(19)24-17)26-10-7-22-18(27)11-14(26)2/h13-14H,5-12H2,1-4H3,(H,22,27).
What are the key properties of 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one?
1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one has a molecular weight of 401.58 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 56803856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).