(2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide

C24H28F2N8O2 — CID 89420670

About (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide

(2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide (PubChem CID 89420670) has the molecular formula C24H28F2N8O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide
• PubChem CID: 89420670
• Molecular Formula: C24H28F2N8O2
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.23
• IUPAC Name: (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide
• SMILES: CNC(=O)[C@@H](C)N1CC(c2c(C)c(C#N)cc(C(C)n3nc(C(F)F)c4c(N)ncnc43)c2OC)C1
• InChI: InChI=1S/C24H28F2N8O2/c1-11-14(7-27)6-16(20(36-5)17(11)15-8-33(9-15)13(3)24(35)29-4)12(2)34-23-18(19(32-34)21(25)26)22(28)30-10-31-23/h6,10,12-13,15,21H,8-9H2,1-5H3,(H,29,35)(H2,28,30,31)/t12?,13-/m1/s1
• InChIKey: GMDNBZXUPFSLSL-ZGTCLIOFSA-N
• XLogP: 2.68
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide?

The IUPAC name of (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide (CID 89420670) is (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide?

The canonical SMILES for (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide is CNC(=O)[C@@H](C)N1CC(c2c(C)c(C#N)cc(C(C)n3nc(C(F)F)c4c(N)ncnc43)c2OC)C1.

What is the InChIKey of (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide?

The InChIKey is GMDNBZXUPFSLSL-ZGTCLIOFSA-N. The full InChI is InChI=1S/C24H28F2N8O2/c1-11-14(7-27)6-16(20(36-5)17(11)15-8-33(9-15)13(3)24(35)29-4)12(2)34-23-18(19(32-34)21(25)26)22(28)30-10-31-23/h6,10,12-13,15,21H,8-9H2,1-5H3,(H,29,35)(H2,28,30,31)/t12?,13-/m1/s1.

What are the key properties of (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide?

(2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide has a molecular weight of 498.54 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 89420670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).