2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine

C25H29F3N6O — CID 166122466

About 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine

2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine (PubChem CID 166122466) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine.

Molecular Properties

• Compound Name: 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
• PubChem CID: 166122466
• Molecular Formula: C25H29F3N6O
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
• SMILES: Cc1nc2nc([C@H]3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(C3CC(C(F)(F)F)C3)c2nc1C
• InChI: InChI=1S/C25H29F3N6O/c1-12-6-16(9-20(35-12)17-10-29-34(11-17)19-4-5-19)23-32-21(15-7-18(8-15)25(26,27)28)22-24(33-23)31-14(3)13(2)30-22/h10-12,15-16,18-20H,4-9H2,1-3H3/t12-,15?,16+,18?,20-/m1/s1
• InChIKey: GVRGQAXGZVRNJE-WSJCDQJNSA-N
• XLogP: 5.65
• TPSA: 78.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?

The IUPAC name of 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine (CID 166122466) is 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine.

What is the SMILES notation for 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?

The canonical SMILES for 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine is Cc1nc2nc([C@H]3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(C3CC(C(F)(F)F)C3)c2nc1C.

What is the InChIKey of 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?

The InChIKey is GVRGQAXGZVRNJE-WSJCDQJNSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-12-6-16(9-20(35-12)17-10-29-34(11-17)19-4-5-19)23-32-21(15-7-18(8-15)25(26,27)28)22-24(33-23)31-14(3)13(2)30-22/h10-12,15-16,18-20H,4-9H2,1-3H3/t12-,15?,16+,18?,20-/m1/s1.

What are the key properties of 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine?

2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine has a molecular weight of 486.54 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine is sourced from PubChem (CID 166122466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).