2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine

C26H23F5N6O — CID 166121829

IUPAC2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3c(F)cc(C(F)(F)F)cc3F)c2nc1C
InChIInChI=1S/C26H23F5N6O/c1-12-13(2)34-25-23(33-12)22(21-18(27)8-16(9-19(21)28)26(29,30)31)35-24(36-25)14-5-6-38-20(7-14)15-10-32-37(11-15)17-3-4-17/h8-11,14,17,20H,3-7H2,1-2H3/t14-,20+/m0/s1
InChIKeyJFNNMBPZUVSJRJ-VBKZILBWSA-N
MW530.50 g/mol
LogP6.17
Rot. Bonds4

About 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine

2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine (PubChem CID 166121829) has the molecular formula C26H23F5N6O and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine.

Molecular Properties

Compound Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
PubChem CID166121829
Molecular FormulaC26H23F5N6O
Molecular Weight530.50 g/mol
Exact Mass530.19
IUPAC Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3c(F)cc(C(F)(F)F)cc3F)c2nc1C
InChIInChI=1S/C26H23F5N6O/c1-12-13(2)34-25-23(33-12)22(21-18(27)8-16(9-19(21)28)26(29,30)31)35-24(36-25)14-5-6-38-20(7-14)15-10-32-37(11-15)17-3-4-17/h8-11,14,17,20H,3-7H2,1-2H3/t14-,20+/m0/s1
InChIKeyJFNNMBPZUVSJRJ-VBKZILBWSA-N
XLogP6.17
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166123351
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
CID 166121512
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
CID 166122783
2-cyclopropyl-5-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-d]pyrimidine
CID 168887930
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(6-methoxy-3-pyridinyl)-6,7-dimethylpteridine
CID 166123288
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887444
5-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-[2-fluoro-4-(trifluoromethyl)phenyl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 168887804
2-[(2R,4R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-(2,4,5-trifluorophenyl)pteridine
CID 166122734
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one
CID 168887398
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)pteridine
CID 166123349

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine?
The IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine (CID 166121829) is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine.
What is the SMILES notation for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine?
The canonical SMILES for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine is Cc1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3c(F)cc(C(F)(F)F)cc3F)c2nc1C.
What is the InChIKey of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine?
The InChIKey is JFNNMBPZUVSJRJ-VBKZILBWSA-N. The full InChI is InChI=1S/C26H23F5N6O/c1-12-13(2)34-25-23(33-12)22(21-18(27)8-16(9-19(21)28)26(29,30)31)35-24(36-25)14-5-6-38-20(7-14)15-10-32-37(11-15)17-3-4-17/h8-11,14,17,20H,3-7H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine?
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine has a molecular weight of 530.50 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine is sourced from PubChem (CID 166121829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).