3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal

C23H33N5O2S — CID 169139531

About 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal

3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal (PubChem CID 169139531) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal.

Molecular Properties

• Compound Name: 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal
• PubChem CID: 169139531
• Molecular Formula: C23H33N5O2S
• Molecular Weight: 443.62 g/mol
• Exact Mass: 443.24
• IUPAC Name: 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal
• SMILES: CCc1cc2c(s1)CCOC21CCN(Cc2cnc(NC(CC=O)CNC)nc2)CC1
• InChI: InChI=1S/C23H33N5O2S/c1-3-19-12-20-21(31-19)5-11-30-23(20)6-8-28(9-7-23)16-17-13-25-22(26-14-17)27-18(4-10-29)15-24-2/h10,12-14,18,24H,3-9,11,15-16H2,1-2H3,(H,25,26,27)
• InChIKey: QTKGHLBPWKYSLF-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal?

The IUPAC name of 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal (CID 169139531) is 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal.

What is the SMILES notation for 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal?

The canonical SMILES for 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal is CCc1cc2c(s1)CCOC21CCN(Cc2cnc(NC(CC=O)CNC)nc2)CC1.

What is the InChIKey of 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal?

The InChIKey is QTKGHLBPWKYSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-3-19-12-20-21(31-19)5-11-30-23(20)6-8-28(9-7-23)16-17-13-25-22(26-14-17)27-18(4-10-29)15-24-2/h10,12-14,18,24H,3-9,11,15-16H2,1-2H3,(H,25,26,27).

What are the key properties of 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal?

3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal has a molecular weight of 443.62 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]pyrimidin-2-yl]amino]-4-(methylamino)butanal is sourced from PubChem (CID 169139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).