N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide

C29H31F3N6O3S — CID 135328370

About N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide

N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 135328370) has the molecular formula C29H31F3N6O3S and a molecular weight of 600.67 g/mol. Its IUPAC name is N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 135328370
• Molecular Formula: C29H31F3N6O3S
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: Cc1ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc2c1NS(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C29H31F3N6O3S/c1-18-7-10-22-21(25(18)38-42(39,40)16-12-29(30,31)32)9-8-19(2)26(22)41-27-23(6-4-14-34-27)24-11-15-35-28(37-24)36-20-5-3-13-33-17-20/h4,6-11,14-15,20,33,38H,3,5,12-13,16-17H2,1-2H3,(H,35,36,37)/t20-/m0/s1
• InChIKey: LWLOEOVWVIKPHG-FQEVSTJZSA-N
• XLogP: 5.96
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide (CID 135328370) is N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide is Cc1ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc2c1NS(=O)(=O)CCC(F)(F)F.

What is the InChIKey of N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is LWLOEOVWVIKPHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31F3N6O3S/c1-18-7-10-22-21(25(18)38-42(39,40)16-12-29(30,31)32)9-8-19(2)26(22)41-27-23(6-4-14-34-27)24-11-15-35-28(37-24)36-20-5-3-13-33-17-20/h4,6-11,14-15,20,33,38H,3,5,12-13,16-17H2,1-2H3,(H,35,36,37)/t20-/m0/s1.

What are the key properties of N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide?

N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 600.67 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dimethyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 135328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).