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

C24H37N5OS — CID 24661914

IUPAC1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(C(=O)CC(C)C)CC3)c2c1C
InChIInChI=1S/C24H37N5OS/c1-16(2)14-21(30)28-10-12-29(13-11-28)23-22-18(4)19(5)31-24(22)26-20(25-23)15-27-8-6-17(3)7-9-27/h16-17H,6-15H2,1-5H3
InChIKeyMMSQKIVLZQSRSY-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.23
Rot. Bonds5

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

1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 24661914) has the molecular formula C24H37N5OS and a molecular weight of 443.66 g/mol. Its IUPAC name is 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID24661914
Molecular FormulaC24H37N5OS
Molecular Weight443.66 g/mol
Exact Mass443.27
IUPAC Name1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(C(=O)CC(C)C)CC3)c2c1C
InChIInChI=1S/C24H37N5OS/c1-16(2)14-21(30)28-10-12-29(13-11-28)23-22-18(4)19(5)31-24(22)26-20(25-23)15-27-8-6-17(3)7-9-27/h16-17H,6-15H2,1-5H3
InChIKeyMMSQKIVLZQSRSY-UHFFFAOYSA-N
XLogP4.23
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 42909602
5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 60703001
2-chloro-1-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799781
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
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
[1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 24607766
[4-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 16558708
1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 166184213
4-oxo-4-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanoate
CID 7130580
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133274015
N-tert-butyl-4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 42799970
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42799722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 24661914) is 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(C(=O)CC(C)C)CC3)c2c1C.
What is the InChIKey of 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is MMSQKIVLZQSRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS/c1-16(2)14-21(30)28-10-12-29(13-11-28)23-22-18(4)19(5)31-24(22)26-20(25-23)15-27-8-6-17(3)7-9-27/h16-17H,6-15H2,1-5H3.
What are the key properties of 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 443.66 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 24661914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).