1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol

C29H31F3N6O2 — CID 135327608

About 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol

1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol (PubChem CID 135327608) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol
• PubChem CID: 135327608
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol
• SMILES: Cc1cc(NCC(O)C(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1
• InChI: InChI=1S/C29H31F3N6O2/c1-17-12-19(15-33-14-17)37-28-35-11-9-23(38-28)22-8-5-10-34-27(22)40-26-18(2)13-24(20-6-3-4-7-21(20)26)36-16-25(39)29(30,31)32/h3-11,13,17,19,25,33,36,39H,12,14-16H2,1-2H3,(H,35,37,38)/t17-,19+,25?/m1/s1
• InChIKey: JCGJJXDUOGKSQD-VZUFCGGYSA-N
• XLogP: 5.54
• TPSA: 104.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol (CID 135327608) is 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol is Cc1cc(NCC(O)C(F)(F)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@H](C)C2)n1.

What is the InChIKey of 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol?

The InChIKey is JCGJJXDUOGKSQD-VZUFCGGYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-17-12-19(15-33-14-17)37-28-35-11-9-23(38-28)22-8-5-10-34-27(22)40-26-18(2)13-24(20-6-3-4-7-21(20)26)36-16-25(39)29(30,31)32/h3-11,13,17,19,25,33,36,39H,12,14-16H2,1-2H3,(H,35,37,38)/t17-,19+,25?/m1/s1.

What are the key properties of 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol?

1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol has a molecular weight of 552.60 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol is sourced from PubChem (CID 135327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).