2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal

C31H37F3N4O4 — CID 166889495

About 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal

2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal (PubChem CID 166889495) has the molecular formula C31H37F3N4O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal.

Molecular Properties

• Compound Name: 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal
• PubChem CID: 166889495
• Molecular Formula: C31H37F3N4O4
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.28
• IUPAC Name: 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCN(CC(C=O)C(C)(C)O)CC3)c3c(c2n1)CCO3
• InChI: InChI=1S/C31H37F3N4O4/c1-17(20-6-5-7-21(25(20)32)28(33)34)35-29-23-14-24(27-22(8-13-42-27)26(23)36-18(2)37-29)31(41)9-11-38(12-10-31)15-19(16-39)30(3,4)40/h5-7,14,16-17,19,28,40-41H,8-13,15H2,1-4H3,(H,35,36,37)/t17-,19?/m1/s1
• InChIKey: KEIWWUJAGVSOLS-DUSLRRAJSA-N
• XLogP: 4.99
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal?

The IUPAC name of 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal (CID 166889495) is 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal.

What is the SMILES notation for 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal?

The canonical SMILES for 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCN(CC(C=O)C(C)(C)O)CC3)c3c(c2n1)CCO3.

What is the InChIKey of 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal?

The InChIKey is KEIWWUJAGVSOLS-DUSLRRAJSA-N. The full InChI is InChI=1S/C31H37F3N4O4/c1-17(20-6-5-7-21(25(20)32)28(33)34)35-29-23-14-24(27-22(8-13-42-27)26(23)36-18(2)37-29)31(41)9-11-38(12-10-31)15-19(16-39)30(3,4)40/h5-7,14,16-17,19,28,40-41H,8-13,15H2,1-4H3,(H,35,36,37)/t17-,19?/m1/s1.

What are the key properties of 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal?

2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal has a molecular weight of 586.66 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]-4-hydroxypiperidin-1-yl]methyl]-3-hydroxy-3-methylbutanal is sourced from PubChem (CID 166889495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).