N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine

C31H34F3N5O4 — CID 58377234

About N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine

N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine (PubChem CID 58377234) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine
• PubChem CID: 58377234
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine
• SMILES: CCCc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3cc(F)c(OC4CCN(CCF)CC4)c(F)c3)n2)o1
• InChI: InChI=1S/C31H34F3N5O4/c1-4-5-27-38-28(19-14-22(40-2)18-23(15-19)41-3)30(43-27)26-6-10-35-31(37-26)36-20-16-24(33)29(25(34)17-20)42-21-7-11-39(12-8-21)13-9-32/h6,10,14-18,21H,4-5,7-9,11-13H2,1-3H3,(H,35,36,37)
• InChIKey: GFZNPOHCYDUGPG-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 94.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine (CID 58377234) is N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine is CCCc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3cc(F)c(OC4CCN(CCF)CC4)c(F)c3)n2)o1.

What is the InChIKey of N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine?

The InChIKey is GFZNPOHCYDUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-4-5-27-38-28(19-14-22(40-2)18-23(15-19)41-3)30(43-27)26-6-10-35-31(37-26)36-20-16-24(33)29(25(34)17-20)42-21-7-11-39(12-8-21)13-9-32/h6,10,14-18,21H,4-5,7-9,11-13H2,1-3H3,(H,35,36,37).

What are the key properties of N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine?

N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine has a molecular weight of 597.64 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-4-[4-(3,5-dimethoxyphenyl)-2-propyl-1,3-oxazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).