7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C23H28F3N9O2 — CID 146193985

About 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146193985) has the molecular formula C23H28F3N9O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• PubChem CID: 146193985
• Molecular Formula: C23H28F3N9O2
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.23
• IUPAC Name: 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• SMILES: COC1(C2C(=O)Nc3c(C)nc(NCc4cnn(Cc5cc(C(F)(F)F)nn5C)c4)nc3N2C)CCC1
• InChI: InChI=1S/C23H28F3N9O2/c1-13-17-19(33(2)18(20(36)30-17)22(37-4)6-5-7-22)31-21(29-13)27-9-14-10-28-35(11-14)12-15-8-16(23(24,25)26)32-34(15)3/h8,10-11,18H,5-7,9,12H2,1-4H3,(H,30,36)(H,27,29,31)
• InChIKey: MTLPEMUUKYOYIC-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?

The IUPAC name of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146193985) is 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?

The canonical SMILES for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is COC1(C2C(=O)Nc3c(C)nc(NCc4cnn(Cc5cc(C(F)(F)F)nn5C)c4)nc3N2C)CCC1.

What is the InChIKey of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?

The InChIKey is MTLPEMUUKYOYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N9O2/c1-13-17-19(33(2)18(20(36)30-17)22(37-4)6-5-7-22)31-21(29-13)27-9-14-10-28-35(11-14)12-15-8-16(23(24,25)26)32-34(15)3/h8,10-11,18H,5-7,9,12H2,1-4H3,(H,30,36)(H,27,29,31).

What are the key properties of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?

7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 519.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).