(7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

C20H21F3N8OS2 — CID 146203263

About (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146203263) has the molecular formula C20H21F3N8OS2 and a molecular weight of 510.57 g/mol. Its IUPAC name is (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
• PubChem CID: 146203263
• Molecular Formula: C20H21F3N8OS2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.12
• IUPAC Name: (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NC(S)(S)c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C
• InChI: InChI=1S/C20H21F3N8OS2/c1-10-15-16(30(3)11(2)17(32)27-15)28-18(26-10)29-20(33,34)13-7-25-31(9-13)8-12-4-5-14(24-6-12)19(21,22)23/h4-7,9,11,33-34H,8H2,1-3H3,(H,27,32)(H,26,28,29)/t11-/m0/s1
• InChIKey: WBHSDCQNMUHJIG-NSHDSACASA-N
• XLogP: 3.30
• TPSA: 100.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?

The IUPAC name of (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146203263) is (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

What is the SMILES notation for (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?

The canonical SMILES for (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NC(S)(S)c2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C.

What is the InChIKey of (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?

The InChIKey is WBHSDCQNMUHJIG-NSHDSACASA-N. The full InChI is InChI=1S/C20H21F3N8OS2/c1-10-15-16(30(3)11(2)17(32)27-15)28-18(26-10)29-20(33,34)13-7-25-31(9-13)8-12-4-5-14(24-6-12)19(21,22)23/h4-7,9,11,33-34H,8H2,1-3H3,(H,27,32)(H,26,28,29)/t11-/m0/s1.

What are the key properties of (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?

(7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 510.57 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[bis(sulfanyl)-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).