2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C21H28ClN5OS — CID 164725497

IUPAC2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(c3cnc(N4CCN(C)CC4)nc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C21H28ClN5OS/c1-14-10-21(19-15(3-8-28-21)9-18(22)29-19)11-17(25-14)16-12-23-20(24-13-16)27-6-4-26(2)5-7-27/h9,12-14,17,25H,3-8,10-11H2,1-2H3
InChIKeyHIADIRPMCOLLJP-UHFFFAOYSA-N
MW434.01 g/mol
LogP3.22
Rot. Bonds2

About 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725497) has the molecular formula C21H28ClN5OS and a molecular weight of 434.01 g/mol. Its IUPAC name is 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725497
Molecular FormulaC21H28ClN5OS
Molecular Weight434.01 g/mol
Exact Mass433.17
IUPAC Name2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCC1CC2(CC(c3cnc(N4CCN(C)CC4)nc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C21H28ClN5OS/c1-14-10-21(19-15(3-8-28-21)9-18(22)29-19)11-17(25-14)16-12-23-20(24-13-16)27-6-4-26(2)5-7-27/h9,12-14,17,25H,3-8,10-11H2,1-2H3
InChIKeyHIADIRPMCOLLJP-UHFFFAOYSA-N
XLogP3.22
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725497) is 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CC1CC2(CC(c3cnc(N4CCN(C)CC4)nc3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is HIADIRPMCOLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5OS/c1-14-10-21(19-15(3-8-28-21)9-18(22)29-19)11-17(25-14)16-12-23-20(24-13-16)27-6-4-26(2)5-7-27/h9,12-14,17,25H,3-8,10-11H2,1-2H3.
What are the key properties of 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 434.01 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2'-methyl-6'-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).