2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine

C26H25F3N6O — CID 166122734

IUPAC2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine
SMILESCc1nc2nc([C@@H]3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3cc(F)c(F)cc3F)c2nc1C
InChIInChI=1S/C26H25F3N6O/c1-12-6-15(7-22(36-12)16-10-30-35(11-16)17-4-5-17)25-33-23(18-8-20(28)21(29)9-19(18)27)24-26(34-25)32-14(3)13(2)31-24/h8-12,15,17,22H,4-7H2,1-3H3/t12-,15-,22-/m1/s1
InChIKeyKDSBDKHEXPDEGN-AVKZDSLQSA-N
MW494.52 g/mol
LogP5.68
Rot. Bonds4

About 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine

2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine (PubChem CID 166122734) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine.

Molecular Properties

Compound Name2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine
PubChem CID166122734
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine
SMILESCc1nc2nc([C@@H]3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3cc(F)c(F)cc3F)c2nc1C
InChIInChI=1S/C26H25F3N6O/c1-12-6-15(7-22(36-12)16-10-30-35(11-16)17-4-5-17)25-33-23(18-8-20(28)21(29)9-19(18)27)24-26(34-25)32-14(3)13(2)31-24/h8-12,15,17,22H,4-7H2,1-3H3/t12-,15-,22-/m1/s1
InChIKeyKDSBDKHEXPDEGN-AVKZDSLQSA-N
XLogP5.68
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine?
The IUPAC name of 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine (CID 166122734) is 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine.
What is the SMILES notation for 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine?
The canonical SMILES for 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine is Cc1nc2nc([C@@H]3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3cc(F)c(F)cc3F)c2nc1C.
What is the InChIKey of 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine?
The InChIKey is KDSBDKHEXPDEGN-AVKZDSLQSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-12-6-15(7-22(36-12)16-10-30-35(11-16)17-4-5-17)25-33-23(18-8-20(28)21(29)9-19(18)27)24-26(34-25)32-14(3)13(2)31-24/h8-12,15,17,22H,4-7H2,1-3H3/t12-,15-,22-/m1/s1.
What are the key properties of 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine?
2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine has a molecular weight of 494.52 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine is sourced from PubChem (CID 166122734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).