(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C26H35FN8O3S — CID 167440678

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 167440678) has the molecular formula C26H35FN8O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 167440678
• Molecular Formula: C26H35FN8O3S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.25
• IUPAC Name: (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)c1cnc(N2CCN(S(C)(=O)=O)CC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
• InChI: InChI=1S/C26H35FN8O3S/c1-17(2)19-14-30-24(33-9-11-35(12-10-33)39(4,37)38)20-15-29-23(13-18(19)20)31-22-5-7-28-25(32-22)34-8-6-21(36)26(3,27)16-34/h5,7,13-15,17,21,36H,6,8-12,16H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1
• InChIKey: JYXVCOYWOWTMOQ-RLWLMLJZSA-N
• XLogP: 2.67
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 167440678) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2CCN(S(C)(=O)=O)CC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.

What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is JYXVCOYWOWTMOQ-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H35FN8O3S/c1-17(2)19-14-30-24(33-9-11-35(12-10-33)39(4,37)38)20-15-29-23(13-18(19)20)31-22-5-7-28-25(32-22)34-8-6-21(36)26(3,27)16-34/h5,7,13-15,17,21,36H,6,8-12,16H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1.

What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 558.68 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-(4-methylsulfonylpiperazin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 167440678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).