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

C26H27ClFN5O3 — CID 135286511

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

1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol (PubChem CID 135286511) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
• PubChem CID: 135286511
• Molecular Formula: C26H27ClFN5O3
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol
• SMILES: Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(NC(C)c2cccc(C(O)CO)c2)c1Cl
• InChI: InChI=1S/C26H27ClFN5O3/c1-13(15-6-5-7-16(8-15)20(35)12-34)32-24-21(27)14(2)31-19-9-18(28)22(33-23(19)24)17-10-29-25(30-11-17)26(3,4)36/h5-11,13,20,34-36H,12H2,1-4H3,(H,31,32)
• InChIKey: OYVSPVDZUXZVQP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 124.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol (CID 135286511) is 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol.

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

The canonical SMILES for 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol is Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(NC(C)c2cccc(C(O)CO)c2)c1Cl.

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

The InChIKey is OYVSPVDZUXZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-13(15-6-5-7-16(8-15)20(35)12-34)32-24-21(27)14(2)31-19-9-18(28)22(33-23(19)24)17-10-29-25(30-11-17)26(3,4)36/h5-11,13,20,34-36H,12H2,1-4H3,(H,31,32).

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

1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol has a molecular weight of 511.99 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[[3-chloro-7-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 135286511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).