(1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide

C33H34N6O3S — CID 135326845

About (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide

(1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide (PubChem CID 135326845) has the molecular formula C33H34N6O3S and a molecular weight of 594.74 g/mol. Its IUPAC name is (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide.

Molecular Properties

• Compound Name: (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
• PubChem CID: 135326845
• Molecular Formula: C33H34N6O3S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.24
• IUPAC Name: (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)[C@H](C)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C33H34N6O3S/c1-22-15-16-26-27(12-6-14-30(26)39-43(40,41)23(2)24-9-4-3-5-10-24)31(22)42-32-28(13-8-19-35-32)29-17-20-36-33(38-29)37-25-11-7-18-34-21-25/h3-6,8-10,12-17,19-20,23,25,34,39H,7,11,18,21H2,1-2H3,(H,36,37,38)/t23-,25?/m1/s1
• InChIKey: HWCMGPDQNKYGNN-XQZUBTRRSA-N
• XLogP: 6.46
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide?

The IUPAC name of (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide (CID 135326845) is (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide.

What is the SMILES notation for (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide?

The canonical SMILES for (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide is Cc1ccc2c(NS(=O)(=O)[C@H](C)c3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide?

The InChIKey is HWCMGPDQNKYGNN-XQZUBTRRSA-N. The full InChI is InChI=1S/C33H34N6O3S/c1-22-15-16-26-27(12-6-14-30(26)39-43(40,41)23(2)24-9-4-3-5-10-24)31(22)42-32-28(13-8-19-35-32)29-17-20-36-33(38-29)37-25-11-7-18-34-21-25/h3-6,8-10,12-17,19-20,23,25,34,39H,7,11,18,21H2,1-2H3,(H,36,37,38)/t23-,25?/m1/s1.

What are the key properties of (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide?

(1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide has a molecular weight of 594.74 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylethanesulfonamide is sourced from PubChem (CID 135326845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).