1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H32ClN5O3 — CID 123251753

About 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123251753) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123251753
• Molecular Formula: C25H32ClN5O3
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.22
• IUPAC Name: 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2cc(N(C)C3CCOCC3)n3ncc(C4CC4)c3n2)c1
• InChI: InChI=1S/C25H32ClN5O3/c1-27-13-20(32)15-34-21-10-17(9-18(26)11-21)23-12-24(30(2)19-5-7-33-8-6-19)31-25(29-23)22(14-28-31)16-3-4-16/h9-12,14,16,19-20,27,32H,3-8,13,15H2,1-2H3
• InChIKey: WCXVIGUHRIHTNS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 84.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123251753) is 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2cc(N(C)C3CCOCC3)n3ncc(C4CC4)c3n2)c1.

What is the InChIKey of 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is WCXVIGUHRIHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-27-13-20(32)15-34-21-10-17(9-18(26)11-21)23-12-24(30(2)19-5-7-33-8-6-19)31-25(29-23)22(14-28-31)16-3-4-16/h9-12,14,16,19-20,27,32H,3-8,13,15H2,1-2H3.

What are the key properties of 1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-chloro-5-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 486.02 g/mol, XLogP of 3.50, 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-[3-cyclopropyl-7-[methyl(oxan-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123251753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).