4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol

C25H30ClF2N5O2 — CID 130347387

About 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol

4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol (PubChem CID 130347387) has the molecular formula C25H30ClF2N5O2 and a molecular weight of 506.00 g/mol. Its IUPAC name is 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
• PubChem CID: 130347387
• Molecular Formula: C25H30ClF2N5O2
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
• SMILES: Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCN(CC(C)C)CC2(F)F)c1C
• InChI: InChI=1S/C25H30ClF2N5O2/c1-13(2)11-33-9-8-20(25(27,28)12-33)29-23-14(3)22(21-15(4)32-35-16(21)5)30-24(31-23)18-10-17(34)6-7-19(18)26/h6-7,10,13,20,34H,8-9,11-12H2,1-5H3,(H,29,30,31)
• InChIKey: TTXXPRZFNPYJRW-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 87.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?

The IUPAC name of 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol (CID 130347387) is 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol.

What is the SMILES notation for 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?

The canonical SMILES for 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol is Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCN(CC(C)C)CC2(F)F)c1C.

What is the InChIKey of 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?

The InChIKey is TTXXPRZFNPYJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF2N5O2/c1-13(2)11-33-9-8-20(25(27,28)12-33)29-23-14(3)22(21-15(4)32-35-16(21)5)30-24(31-23)18-10-17(34)6-7-19(18)26/h6-7,10,13,20,34H,8-9,11-12H2,1-5H3,(H,29,30,31).

What are the key properties of 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?

4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol has a molecular weight of 506.00 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 130347387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).