1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H38F2N6O3 — CID 144707991

About 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 144707991) has the molecular formula C27H38F2N6O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 144707991
• Molecular Formula: C27H38F2N6O3
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: C=C1CN(c2cc(N(C)C3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)CCN1CC(F)F
• InChI: InChI=1S/C27H38F2N6O3/c1-19-16-35(10-9-34(19)17-24(28)29)26-14-25(33(3)21-7-11-37-12-8-21)31-27(32-26)20-5-4-6-23(13-20)38-18-22(36)15-30-2/h4-6,13-14,21-22,24,30,36H,1,7-12,15-18H2,2-3H3
• InChIKey: ZEFLXDFYQYFZOI-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 144707991) is 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is C=C1CN(c2cc(N(C)C3CCOCC3)nc(-c3cccc(OCC(O)CNC)c3)n2)CCN1CC(F)F.

What is the InChIKey of 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is ZEFLXDFYQYFZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N6O3/c1-19-16-35(10-9-34(19)17-24(28)29)26-14-25(33(3)21-7-11-37-12-8-21)31-27(32-26)20-5-4-6-23(13-20)38-18-22(36)15-30-2/h4-6,13-14,21-22,24,30,36H,1,7-12,15-18H2,2-3H3.

What are the key properties of 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 532.64 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(2,2-difluoroethyl)-3-methylidenepiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 144707991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).