1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride

C29H32ClFN6O3S — CID 135326653

About 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride

1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride (PubChem CID 135326653) has the molecular formula C29H32ClFN6O3S and a molecular weight of 599.13 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride
• PubChem CID: 135326653
• Molecular Formula: C29H32ClFN6O3S
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.19
• IUPAC Name: 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride
• SMILES: Cc1ccc2c(NS(=O)(=O)CC3CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.Cl
• InChI: InChI=1S/C29H31FN6O3S.ClH/c1-18-6-9-21-22(10-11-24(30)26(21)36-40(37,38)17-19-7-8-19)27(18)39-28-23(5-3-14-32-28)25-12-15-33-29(35-25)34-20-4-2-13-31-16-20;/h3,5-6,9-12,14-15,19-20,31,36H,2,4,7-8,13,16-17H2,1H3,(H,33,34,35);1H
• InChIKey: XUFNWFOCHUEZFP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride?

The IUPAC name of 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride (CID 135326653) is 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride.

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

The canonical SMILES for 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)CC3CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.Cl.

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

The InChIKey is XUFNWFOCHUEZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3S.ClH/c1-18-6-9-21-22(10-11-24(30)26(21)36-40(37,38)17-19-7-8-19)27(18)39-28-23(5-3-14-32-28)25-12-15-33-29(35-25)34-20-4-2-13-31-16-20;/h3,5-6,9-12,14-15,19-20,31,36H,2,4,7-8,13,16-17H2,1H3,(H,33,34,35);1H.

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

1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride has a molecular weight of 599.13 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 135326653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).