4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one

C23H31N5O2S — CID 170127004

IUPAC4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cnc(NC3CNC(=O)C3)nc2)[C@@H](C)C1
InChIInChI=1S/C23H31N5O2S/c1-3-18-9-19-20(31-18)4-7-30-23(19)5-6-28(15(2)10-23)14-16-11-25-22(26-12-16)27-17-8-21(29)24-13-17/h9,11-12,15,17H,3-8,10,13-14H2,1-2H3,(H,24,29)(H,25,26,27)/t15-,17?,23+/m0/s1
InChIKeyPVOSUIYIOMLBLB-ZIRYNMFWSA-N
MW441.60 g/mol
LogP2.85
Rot. Bonds5

About 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one

4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one (PubChem CID 170127004) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one
PubChem CID170127004
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cnc(NC3CNC(=O)C3)nc2)[C@@H](C)C1
InChIInChI=1S/C23H31N5O2S/c1-3-18-9-19-20(31-18)4-7-30-23(19)5-6-28(15(2)10-23)14-16-11-25-22(26-12-16)27-17-8-21(29)24-13-17/h9,11-12,15,17H,3-8,10,13-14H2,1-2H3,(H,24,29)(H,25,26,27)/t15-,17?,23+/m0/s1
InChIKeyPVOSUIYIOMLBLB-ZIRYNMFWSA-N
XLogP2.85
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one (CID 170127004) is 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cnc(NC3CNC(=O)C3)nc2)[C@@H](C)C1.
What is the InChIKey of 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one?
The InChIKey is PVOSUIYIOMLBLB-ZIRYNMFWSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-3-18-9-19-20(31-18)4-7-30-23(19)5-6-28(15(2)10-23)14-16-11-25-22(26-12-16)27-17-8-21(29)24-13-17/h9,11-12,15,17H,3-8,10,13-14H2,1-2H3,(H,24,29)(H,25,26,27)/t15-,17?,23+/m0/s1.
What are the key properties of 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one?
4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one has a molecular weight of 441.60 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]pyrimidin-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 170127004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).