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

C28H36ClN5O3 — CID 85472807

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

1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472807) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-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-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 85472807
• Molecular Formula: C28H36ClN5O3
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.25
• IUPAC Name: 1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cc(C)nc(C)c3)c(C)c(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C28H36ClN5O3/c1-17-10-20(11-18(2)31-17)26-19(3)28(34(5)23-6-8-36-9-7-23)33-27(32-26)21-12-22(29)14-25(13-21)37-16-24(35)15-30-4/h10-14,23-24,30,35H,6-9,15-16H2,1-5H3
• InChIKey: FQCCIPMERXYWCX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-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-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472807) is 1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-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-(2,6-dimethyl-4-pyridinyl)-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-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cc(C)nc(C)c3)c(C)c(N(C)C3CCOCC3)n2)c1.

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

The InChIKey is FQCCIPMERXYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-17-10-20(11-18(2)31-17)26-19(3)28(34(5)23-6-8-36-9-7-23)33-27(32-26)21-12-22(29)14-25(13-21)37-16-24(35)15-30-4/h10-14,23-24,30,35H,6-9,15-16H2,1-5H3.

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

1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 526.08 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[4-(2,6-dimethyl-4-pyridinyl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).