N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide

C30H35FN6O3S — CID 135326998

About N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide (PubChem CID 135326998) has the molecular formula C30H35FN6O3S and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide
• PubChem CID: 135326998
• Molecular Formula: C30H35FN6O3S
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide
• SMILES: CCC(C)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12
• InChI: InChI=1S/C30H35FN6O3S/c1-4-19(2)18-41(38,39)37-27-22-10-9-20(3)28(23(22)11-12-25(27)31)40-29-24(8-6-15-33-29)26-13-16-34-30(36-26)35-21-7-5-14-32-17-21/h6,8-13,15-16,19,21,32,37H,4-5,7,14,17-18H2,1-3H3,(H,34,35,36)/t19?,21-/m0/s1
• InChIKey: VIVSHVCYKNWYNC-QWAKEFERSA-N
• XLogP: 5.88
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide (CID 135326998) is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide.

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

The canonical SMILES for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide is CCC(C)CS(=O)(=O)Nc1c(F)ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc12.

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

The InChIKey is VIVSHVCYKNWYNC-QWAKEFERSA-N. The full InChI is InChI=1S/C30H35FN6O3S/c1-4-19(2)18-41(38,39)37-27-22-10-9-20(3)28(23(22)11-12-25(27)31)40-29-24(8-6-15-33-29)26-13-16-34-30(36-26)35-21-7-5-14-32-17-21/h6,8-13,15-16,19,21,32,37H,4-5,7,14,17-18H2,1-3H3,(H,34,35,36)/t19?,21-/m0/s1.

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

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide has a molecular weight of 578.71 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-2-methylbutane-1-sulfonamide is sourced from PubChem (CID 135326998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).