1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H33ClN6O3 — CID 85473054

About 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85473054) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 85473054
• Molecular Formula: C28H33ClN6O3
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cn4ccccc4n3)c(C)c(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C28H33ClN6O3/c1-18-26(24-16-35-9-5-4-6-25(35)31-24)32-27(33-28(18)34(3)21-7-10-37-11-8-21)19-12-20(29)14-23(13-19)38-17-22(36)15-30-2/h4-6,9,12-14,16,21-22,30,36H,7-8,10-11,15,17H2,1-3H3
• InChIKey: LNOZSCXBECJCFA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 97.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85473054) is 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cn4ccccc4n3)c(C)c(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is LNOZSCXBECJCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-18-26(24-16-35-9-5-4-6-25(35)31-24)32-27(33-28(18)34(3)21-7-10-37-11-8-21)19-12-20(29)14-23(13-19)38-17-22(36)15-30-2/h4-6,9,12-14,16,21-22,30,36H,7-8,10-11,15,17H2,1-3H3.

What are the key properties of 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 537.06 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[4-imidazo[1,2-a]pyridin-2-yl-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85473054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).