2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine

C26H25F3N6O2 — CID 166121512

IUPAC2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(OC(F)F)cc3F)c2nc1C
InChIInChI=1S/C26H25F3N6O2/c1-13-14(2)32-25-23(31-13)22(19-6-5-18(10-20(19)27)37-26(28)29)33-24(34-25)15-7-8-36-21(9-15)16-11-30-35(12-16)17-3-4-17/h5-6,10-12,15,17,21,26H,3-4,7-9H2,1-2H3/t15-,21+/m0/s1
InChIKeyLRWJJKFBKLODOI-YCRPNKLZSA-N
MW510.52 g/mol
LogP5.61
Rot. Bonds6

About 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine

2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine (PubChem CID 166121512) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine.

Molecular Properties

Compound Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
PubChem CID166121512
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(OC(F)F)cc3F)c2nc1C
InChIInChI=1S/C26H25F3N6O2/c1-13-14(2)32-25-23(31-13)22(19-6-5-18(10-20(19)27)37-26(28)29)33-24(34-25)15-7-8-36-21(9-15)16-11-30-35(12-16)17-3-4-17/h5-6,10-12,15,17,21,26H,3-4,7-9H2,1-2H3/t15-,21+/m0/s1
InChIKeyLRWJJKFBKLODOI-YCRPNKLZSA-N
XLogP5.61
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine?
The IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine (CID 166121512) is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine.
What is the SMILES notation for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine?
The canonical SMILES for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine is Cc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(OC(F)F)cc3F)c2nc1C.
What is the InChIKey of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine?
The InChIKey is LRWJJKFBKLODOI-YCRPNKLZSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-13-14(2)32-25-23(31-13)22(19-6-5-18(10-20(19)27)37-26(28)29)33-24(34-25)15-7-8-36-21(9-15)16-11-30-35(12-16)17-3-4-17/h5-6,10-12,15,17,21,26H,3-4,7-9H2,1-2H3/t15-,21+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine?
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine has a molecular weight of 510.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine is sourced from PubChem (CID 166121512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).