(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H25ClN8O2 — CID 146195125

About (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146195125) has the molecular formula C21H25ClN8O2 and a molecular weight of 456.94 g/mol. Its IUPAC name is (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
• PubChem CID: 146195125
• Molecular Formula: C21H25ClN8O2
• Molecular Weight: 456.94 g/mol
• Exact Mass: 456.18
• IUPAC Name: (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
• SMILES: CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(Cl)nc4)c3)nc2N1C
• InChI: InChI=1S/C21H25ClN8O2/c1-12-17-19(29(3)18(13(2)32-4)20(31)27-17)28-21(26-12)24-8-15-9-25-30(11-15)10-14-5-6-16(22)23-7-14/h5-7,9,11,13,18H,8,10H2,1-4H3,(H,27,31)(H,24,26,28)/t13-,18+/m1/s1
• InChIKey: JWXFROGLLVIZDU-ACJLOTCBSA-N
• XLogP: 2.48
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.94
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146195125) is (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

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

The canonical SMILES for (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(Cl)nc4)c3)nc2N1C.

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

The InChIKey is JWXFROGLLVIZDU-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H25ClN8O2/c1-12-17-19(29(3)18(13(2)32-4)20(31)27-17)28-21(26-12)24-8-15-9-25-30(11-15)10-14-5-6-16(22)23-7-14/h5-7,9,11,13,18H,8,10H2,1-4H3,(H,27,31)(H,24,26,28)/t13-,18+/m1/s1.

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

(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 456.94 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).