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

C20H24F3N9O2 — CID 146202472

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

(7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146202472) has the molecular formula C20H24F3N9O2 and a molecular weight of 479.47 g/mol. Its IUPAC name is (7S)-7-[(1S)-1-hydroxyethyl]-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: (7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• PubChem CID: 146202472
• Molecular Formula: C20H24F3N9O2
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.20
• IUPAC Name: (7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NCc2cnn(Cc3cc(C(F)(F)F)nn3C)c2)nc2c1NC(=O)[C@H]([C@H](C)O)N2C
• InChI: InChI=1S/C20H24F3N9O2/c1-10-15-17(30(3)16(11(2)33)18(34)27-15)28-19(26-10)24-6-12-7-25-32(8-12)9-13-5-14(20(21,22)23)29-31(13)4/h5,7-8,11,16,33H,6,9H2,1-4H3,(H,27,34)(H,24,26,28)/t11-,16-/m0/s1
• InChIKey: CMLUSNHVXBONQC-ZBEGNZNMSA-N
• XLogP: 1.53
• TPSA: 126.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1S)-1-hydroxyethyl]-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 (7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146202472) is (7S)-7-[(1S)-1-hydroxyethyl]-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 (7S)-7-[(1S)-1-hydroxyethyl]-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 (7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cc(C(F)(F)F)nn3C)c2)nc2c1NC(=O)[C@H]([C@H](C)O)N2C.

What is the InChIKey of (7S)-7-[(1S)-1-hydroxyethyl]-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 CMLUSNHVXBONQC-ZBEGNZNMSA-N. The full InChI is InChI=1S/C20H24F3N9O2/c1-10-15-17(30(3)16(11(2)33)18(34)27-15)28-19(26-10)24-6-12-7-25-32(8-12)9-13-5-14(20(21,22)23)29-31(13)4/h5,7-8,11,16,33H,6,9H2,1-4H3,(H,27,34)(H,24,26,28)/t11-,16-/m0/s1.

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

(7S)-7-[(1S)-1-hydroxyethyl]-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 479.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[(1S)-1-hydroxyethyl]-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 146202472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).