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

C25H27F3N4O2 — CID 166889909

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

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol (PubChem CID 166889909) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol
• PubChem CID: 166889909
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCNCC3)c3c(c2n1)CCO3
• InChI: InChI=1S/C25H27F3N4O2/c1-13(15-4-3-5-16(20(15)26)23(27)28)30-24-18-12-19(25(33)7-9-29-10-8-25)22-17(6-11-34-22)21(18)31-14(2)32-24/h3-5,12-13,23,29,33H,6-11H2,1-2H3,(H,30,31,32)/t13-/m1/s1
• InChIKey: ZPNLAOMEXOFLNK-CYBMUJFWSA-N
• XLogP: 4.69
• TPSA: 79.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol?

The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol (CID 166889909) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol.

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

The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCNCC3)c3c(c2n1)CCO3.

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

The InChIKey is ZPNLAOMEXOFLNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-13(15-4-3-5-16(20(15)26)23(27)28)30-24-18-12-19(25(33)7-9-29-10-8-25)22-17(6-11-34-22)21(18)31-14(2)32-24/h3-5,12-13,23,29,33H,6-11H2,1-2H3,(H,30,31,32)/t13-/m1/s1.

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

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol has a molecular weight of 472.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]piperidin-4-ol is sourced from PubChem (CID 166889909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).