3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide

C28H31N7O4 — CID 122326061

About 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide (PubChem CID 122326061) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide
• PubChem CID: 122326061
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide
• SMILES: COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Nc4cc(C)nc(N5CCOCC5)n4)cc3)n(C)n2)c1
• InChI: InChI=1S/C28H31N7O4/c1-18-15-26(32-28(29-18)35-11-13-39-14-12-35)30-19-5-7-20(8-6-19)31-27(36)24-17-23(33-34(24)2)22-16-21(37-3)9-10-25(22)38-4/h5-10,15-17H,11-14H2,1-4H3,(H,31,36)(H,29,30,32)
• InChIKey: ZLKZXTNLWMJPJN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide (CID 122326061) is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Nc4cc(C)nc(N5CCOCC5)n4)cc3)n(C)n2)c1.

What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide?

The InChIKey is ZLKZXTNLWMJPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-18-15-26(32-28(29-18)35-11-13-39-14-12-35)30-19-5-7-20(8-6-19)31-27(36)24-17-23(33-34(24)2)22-16-21(37-3)9-10-25(22)38-4/h5-10,15-17H,11-14H2,1-4H3,(H,31,36)(H,29,30,32).

What are the key properties of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide?

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122326061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).