(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one

C26H28F2N4O3 — CID 70915125

About (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one

(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 70915125) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
• PubChem CID: 70915125
• Molecular Formula: C26H28F2N4O3
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.21
• IUPAC Name: (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
• SMILES: C[C@@H]1CCCN(C(=O)[C@@H](CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)C1
• InChI: InChI=1S/C26H28F2N4O3/c1-17-3-2-12-32(15-17)24(34)23(16-33)19-4-8-21(9-5-19)31-26-29-13-20(14-30-26)18-6-10-22(11-7-18)35-25(27)28/h4-11,13-14,17,23,25,33H,2-3,12,15-16H2,1H3,(H,29,30,31)/t17-,23+/m1/s1
• InChIKey: DYEBBVOUSCMKQT-HXOBKFHXSA-N
• XLogP: 4.82
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one (CID 70915125) is (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one is C[C@@H]1CCCN(C(=O)[C@@H](CO)c2ccc(Nc3ncc(-c4ccc(OC(F)F)cc4)cn3)cc2)C1.

What is the InChIKey of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?

The InChIKey is DYEBBVOUSCMKQT-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-17-3-2-12-32(15-17)24(34)23(16-33)19-4-8-21(9-5-19)31-26-29-13-20(14-30-26)18-6-10-22(11-7-18)35-25(27)28/h4-11,13-14,17,23,25,33H,2-3,12,15-16H2,1H3,(H,29,30,31)/t17-,23+/m1/s1.

What are the key properties of (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one?

(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 482.53 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 70915125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).