7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate

C24H28N8O2S2 — CID 67878744

IUPAC7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate
SMILESCc1nc2sccn2c(=O)c1CCN1CCC(Nc2nc3cncnc3n2Cc2cccs2)CC1.O
InChIInChI=1S/C24H26N8OS2.H2O/c1-16-19(22(33)31-10-12-35-24(31)27-16)6-9-30-7-4-17(5-8-30)28-23-29-20-13-25-15-26-21(20)32(23)14-18-3-2-11-34-18;/h2-3,10-13,15,17H,4-9,14H2,1H3,(H,28,29);1H2
InChIKeyMWIHPUMYQXZWFE-UHFFFAOYSA-N
MW524.68 g/mol
LogP2.61
Rot. Bonds7

About 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate

7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate (PubChem CID 67878744) has the molecular formula C24H28N8O2S2 and a molecular weight of 524.68 g/mol. Its IUPAC name is 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate.

Molecular Properties

Compound Name7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate
PubChem CID67878744
Molecular FormulaC24H28N8O2S2
Molecular Weight524.68 g/mol
Exact Mass524.18
IUPAC Name7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate
SMILESCc1nc2sccn2c(=O)c1CCN1CCC(Nc2nc3cncnc3n2Cc2cccs2)CC1.O
InChIInChI=1S/C24H26N8OS2.H2O/c1-16-19(22(33)31-10-12-35-24(31)27-16)6-9-30-7-4-17(5-8-30)28-23-29-20-13-25-15-26-21(20)32(23)14-18-3-2-11-34-18;/h2-3,10-13,15,17H,4-9,14H2,1H3,(H,28,29);1H2
InChIKeyMWIHPUMYQXZWFE-UHFFFAOYSA-N
XLogP2.61
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate?
The IUPAC name of 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate (CID 67878744) is 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate.
What is the SMILES notation for 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate?
The canonical SMILES for 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate is Cc1nc2sccn2c(=O)c1CCN1CCC(Nc2nc3cncnc3n2Cc2cccs2)CC1.O.
What is the InChIKey of 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate?
The InChIKey is MWIHPUMYQXZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8OS2.H2O/c1-16-19(22(33)31-10-12-35-24(31)27-16)6-9-30-7-4-17(5-8-30)28-23-29-20-13-25-15-26-21(20)32(23)14-18-3-2-11-34-18;/h2-3,10-13,15,17H,4-9,14H2,1H3,(H,28,29);1H2.
What are the key properties of 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate?
7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate has a molecular weight of 524.68 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[2-[4-[[9-(thiophen-2-ylmethyl)purin-8-yl]amino]piperidin-1-yl]ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrate is sourced from PubChem (CID 67878744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).