dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride

C46H69BrClF3K2N8O8 — CID 161348640

About dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride

dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride (PubChem CID 161348640) has the molecular formula C46H69BrClF3K2N8O8 and a molecular weight of 1112.65 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride
• PubChem CID: 161348640
• Molecular Formula: C46H69BrClF3K2N8O8
• Molecular Weight: 1112.65 g/mol
• Exact Mass: 1110.33
• IUPAC Name: dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCC[C@@H](F)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.Cl.F[C@@H]1CCCNC1.O=CO[O-].OCCBr.OCCN1CCC[C@@H](F)C1.[H-].[K+].[K+]
• InChI: InChI=1S/C31H37FN6O3.C7H14FNO.C5H10FN.C2H5BrO.CH2O3.ClH.2K.H/c1-2-29(40)36-12-14-37(15-13-36)30-26-9-11-38(28-19-24(39)18-22-6-3-4-8-25(22)28)21-27(26)33-31(34-30)41-17-16-35-10-5-7-23(32)20-35;8-7-2-1-3-9(6-7)4-5-10;6-5-2-1-3-7-4-5;3-1-2-4;2-1-4-3;;;;/h2-4,6,8,18-19,23,39H,1,5,7,9-17,20-21H2;7,10H,1-6H2;5,7H,1-4H2;4H,1-2H2;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/t23-;7-;5-;;;;;;/m111....../s1
• InChIKey: JDHMXHXHOSWNPG-YDLPNMNISA-M
• XLogP: -1.98
• TPSA: 190.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.65
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride?

The IUPAC name of dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride (CID 161348640) is dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride.

What is the SMILES notation for dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride?

The canonical SMILES for dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride is C=CC(=O)N1CCN(c2nc(OCCN3CCC[C@@H](F)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.Cl.F[C@@H]1CCCNC1.O=CO[O-].OCCBr.OCCN1CCC[C@@H](F)C1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride?

The InChIKey is JDHMXHXHOSWNPG-YDLPNMNISA-M. The full InChI is InChI=1S/C31H37FN6O3.C7H14FNO.C5H10FN.C2H5BrO.CH2O3.ClH.2K.H/c1-2-29(40)36-12-14-37(15-13-36)30-26-9-11-38(28-19-24(39)18-22-6-3-4-8-25(22)28)21-27(26)33-31(34-30)41-17-16-35-10-5-7-23(32)20-35;8-7-2-1-3-9(6-7)4-5-10;6-5-2-1-3-7-4-5;3-1-2-4;2-1-4-3;;;;/h2-4,6,8,18-19,23,39H,1,5,7,9-17,20-21H2;7,10H,1-6H2;5,7H,1-4H2;4H,1-2H2;1,3H;1H;;;/q;;;;;;2*+1;-1/p-1/t23-;7-;5-;;;;;;/m111....../s1.

What are the key properties of dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride?

dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride has a molecular weight of 1112.65 g/mol, XLogP of -1.98, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-bromoethanol;(3R)-3-fluoropiperidine;2-[(3R)-3-fluoropiperidin-1-yl]ethanol;1-[4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;hydride;oxido formate;hydrochloride is sourced from PubChem (CID 161348640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).