3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol

C29H31F3N6O2 — CID 135327994

About 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol

3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 135327994) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 135327994
• Molecular Formula: C29H31F3N6O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: Cc1ccc2c(Oc3ncccc3-c3ccnc(NC4CCCNC4)n3)c(C)ccc2c1NCC(O)C(F)(F)F
• InChI: InChI=1S/C29H31F3N6O2/c1-17-7-10-21-20(25(17)36-16-24(39)29(30,31)32)9-8-18(2)26(21)40-27-22(6-4-13-34-27)23-11-14-35-28(38-23)37-19-5-3-12-33-15-19/h4,6-11,13-14,19,24,33,36,39H,3,5,12,15-16H2,1-2H3,(H,35,37,38)
• InChIKey: KMGSLDFIKCMYPR-UHFFFAOYSA-N
• XLogP: 5.60
• 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	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 135327994) is 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol is Cc1ccc2c(Oc3ncccc3-c3ccnc(NC4CCCNC4)n3)c(C)ccc2c1NCC(O)C(F)(F)F.

What is the InChIKey of 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is KMGSLDFIKCMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-17-7-10-21-20(25(17)36-16-24(39)29(30,31)32)9-8-18(2)26(21)40-27-22(6-4-13-34-27)23-11-14-35-28(38-23)37-19-5-3-12-33-15-19/h4,6-11,13-14,19,24,33,36,39H,3,5,12,15-16H2,1-2H3,(H,35,37,38).

What are the key properties of 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol?

3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 552.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,6-dimethyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 135327994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).