2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol

C63H60F6N12O3 — CID 87550719

About 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol

2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol (PubChem CID 87550719) has the molecular formula C63H60F6N12O3 and a molecular weight of 1147.24 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol
• PubChem CID: 87550719
• Molecular Formula: C63H60F6N12O3
• Molecular Weight: 1147.24 g/mol
• Exact Mass: 1146.48
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol
• SMILES: FC1(F)CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)CC1.Oc1ccc(CNc2nc(N3CCCCC3)nc3ccccc23)cc1.Oc1ccc(CNc2nc(NCc3ccc(F)cc3)nc3ccccc23)cc1
• InChI: InChI=1S/C22H19FN4O.C21H19F5N4O.C20H22N4O/c23-17-9-5-15(6-10-17)14-25-22-26-20-4-2-1-3-19(20)21(27-22)24-13-16-7-11-18(28)12-8-16;22-20(23)9-11-30(12-10-20)19-28-17-4-2-1-3-16(17)18(29-19)27-13-14-5-7-15(8-6-14)31-21(24,25)26;25-16-10-8-15(9-11-16)14-21-19-17-6-2-3-7-18(17)22-20(23-19)24-12-4-1-5-13-24/h1-12,28H,13-14H2,(H2,24,25,26,27);1-8H,9-13H2,(H,27,28,29);2-3,6-11,25H,1,4-5,12-14H2,(H,21,22,23)
• InChIKey: RXIYBIJJDWLARF-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 181.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.24
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol (CID 87550719) is 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol is FC1(F)CCN(c2nc(NCc3ccc(OC(F)(F)F)cc3)c3ccccc3n2)CC1.Oc1ccc(CNc2nc(N3CCCCC3)nc3ccccc23)cc1.Oc1ccc(CNc2nc(NCc3ccc(F)cc3)nc3ccccc23)cc1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol?

The InChIKey is RXIYBIJJDWLARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O.C21H19F5N4O.C20H22N4O/c23-17-9-5-15(6-10-17)14-25-22-26-20-4-2-1-3-19(20)21(27-22)24-13-16-7-11-18(28)12-8-16;22-20(23)9-11-30(12-10-20)19-28-17-4-2-1-3-16(17)18(29-19)27-13-14-5-7-15(8-6-14)31-21(24,25)26;25-16-10-8-15(9-11-16)14-21-19-17-6-2-3-7-18(17)22-20(23-19)24-12-4-1-5-13-24/h1-12,28H,13-14H2,(H2,24,25,26,27);1-8H,9-13H2,(H,27,28,29);2-3,6-11,25H,1,4-5,12-14H2,(H,21,22,23).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol?

2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol has a molecular weight of 1147.24 g/mol, XLogP of 14.01, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-amine;4-[[[2-[(4-fluorophenyl)methylamino]quinazolin-4-yl]amino]methyl]phenol;4-[[(2-piperidin-1-ylquinazolin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 87550719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).