N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide

C31H33FN6O3S — CID 135326997

About N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide

N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide (PubChem CID 135326997) has the molecular formula C31H33FN6O3S and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide
• PubChem CID: 135326997
• Molecular Formula: C31H33FN6O3S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)C[C@H]3CC34CC4)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C31H33FN6O3S/c1-19-6-7-22-23(8-9-25(32)27(22)38-42(39,40)18-20-16-31(20)11-12-31)28(19)41-29-24(5-3-14-34-29)26-10-15-35-30(37-26)36-21-4-2-13-33-17-21/h3,5-10,14-15,20-21,33,38H,2,4,11-13,16-18H2,1H3,(H,35,36,37)/t20-,21?/m1/s1
• InChIKey: RZNFKHCNBCISNY-VQCQRNETSA-N
• XLogP: 5.64
• 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	588.71
LogP ≤ 5	5.64
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-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide?

The IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide (CID 135326997) is N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide?

The canonical SMILES for N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide is Cc1ccc2c(NS(=O)(=O)C[C@H]3CC34CC4)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide?

The InChIKey is RZNFKHCNBCISNY-VQCQRNETSA-N. The full InChI is InChI=1S/C31H33FN6O3S/c1-19-6-7-22-23(8-9-25(32)27(22)38-42(39,40)18-20-16-31(20)11-12-31)28(19)41-29-24(5-3-14-34-29)26-10-15-35-30(37-26)36-21-4-2-13-33-17-21/h3,5-10,14-15,20-21,33,38H,2,4,11-13,16-18H2,1H3,(H,35,36,37)/t20-,21?/m1/s1.

What are the key properties of N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide?

N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide has a molecular weight of 588.71 g/mol, XLogP of 5.64, 9 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-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[(2S)-spiro[2.2]pentan-2-yl]methanesulfonamide is sourced from PubChem (CID 135326997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).