2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol

C23H31N5O — CID 154822123

About 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol

2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol (PubChem CID 154822123) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol
• PubChem CID: 154822123
• Molecular Formula: C23H31N5O
• Molecular Weight: 393.54 g/mol
• Exact Mass: 393.25
• IUPAC Name: 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol
• SMILES: CC(C)=CCN1CCCC2(CCc3c(NCCO)nc(-c4cccnc4)nc32)C1
• InChI: InChI=1S/C23H31N5O/c1-17(2)7-13-28-12-4-8-23(16-28)9-6-19-20(23)26-21(18-5-3-10-24-15-18)27-22(19)25-11-14-29/h3,5,7,10,15,29H,4,6,8-9,11-14,16H2,1-2H3,(H,25,26,27)
• InChIKey: QSORPLZLXSMAMF-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.54
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol?

The IUPAC name of 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol (CID 154822123) is 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol.

What is the SMILES notation for 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol?

The canonical SMILES for 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol is CC(C)=CCN1CCCC2(CCc3c(NCCO)nc(-c4cccnc4)nc32)C1.

What is the InChIKey of 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol?

The InChIKey is QSORPLZLXSMAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17(2)7-13-28-12-4-8-23(16-28)9-6-19-20(23)26-21(18-5-3-10-24-15-18)27-22(19)25-11-14-29/h3,5,7,10,15,29H,4,6,8-9,11-14,16H2,1-2H3,(H,25,26,27).

What are the key properties of 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol?

2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol has a molecular weight of 393.54 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1'-(3-methylbut-2-enyl)-2-pyridin-3-ylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-4-yl]amino]ethanol is sourced from PubChem (CID 154822123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).