1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol

C26H26ClF2N5O3 — CID 126531141

About 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol

1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol (PubChem CID 126531141) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
• PubChem CID: 126531141
• Molecular Formula: C26H26ClF2N5O3
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.17
• IUPAC Name: 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol
• SMILES: Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(N[C@H](C)c2cc(C(O)CO)ccc2F)c1Cl
• InChI: InChI=1S/C26H26ClF2N5O3/c1-12(16-7-14(20(36)11-35)5-6-17(16)28)33-24-21(27)13(2)32-19-8-18(29)22(34-23(19)24)15-9-30-25(31-10-15)26(3,4)37/h5-10,12,20,35-37H,11H2,1-4H3,(H,32,33)/t12-,20?/m1/s1
• InChIKey: LUNIPEZPKZLWGK-ZRIYNBNISA-N
• XLogP: 4.75
• TPSA: 124.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol?

The IUPAC name of 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol (CID 126531141) is 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol.

What is the SMILES notation for 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol?

The canonical SMILES for 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol is Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(N[C@H](C)c2cc(C(O)CO)ccc2F)c1Cl.

What is the InChIKey of 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol?

The InChIKey is LUNIPEZPKZLWGK-ZRIYNBNISA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-12(16-7-14(20(36)11-35)5-6-17(16)28)33-24-21(27)13(2)32-19-8-18(29)22(34-23(19)24)15-9-30-25(31-10-15)26(3,4)37/h5-10,12,20,35-37H,11H2,1-4H3,(H,32,33)/t12-,20?/m1/s1.

What are the key properties of 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol?

1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol has a molecular weight of 529.98 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorophenyl]ethane-1,2-diol is sourced from PubChem (CID 126531141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).