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

C21H23F2N7O2 — CID 146203399

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

(7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146203399) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
• PubChem CID: 146203399
• Molecular Formula: C21H23F2N7O2
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.19
• IUPAC Name: (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NCc2cnn(Cc3cccc(F)c3F)c2)nc2c1NC(=O)[C@H]([C@H](C)O)N2C
• InChI: InChI=1S/C21H23F2N7O2/c1-11-17-19(29(3)18(12(2)31)20(32)27-17)28-21(26-11)24-7-13-8-25-30(9-13)10-14-5-4-6-15(22)16(14)23/h4-6,8-9,12,18,31H,7,10H2,1-3H3,(H,27,32)(H,24,26,28)/t12-,18-/m0/s1
• InChIKey: DKGDDOQQHMAGIL-SGTLLEGYSA-N
• XLogP: 2.06
• TPSA: 108.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146203399) is (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

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

The canonical SMILES for (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cccc(F)c3F)c2)nc2c1NC(=O)[C@H]([C@H](C)O)N2C.

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

The InChIKey is DKGDDOQQHMAGIL-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-11-17-19(29(3)18(12(2)31)20(32)27-17)28-21(26-11)24-7-13-8-25-30(9-13)10-14-5-4-6-15(22)16(14)23/h4-6,8-9,12,18,31H,7,10H2,1-3H3,(H,27,32)(H,24,26,28)/t12-,18-/m0/s1.

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

(7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 443.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).