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

C26H26ClFN6O2 — CID 166121377

IUPAC4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine
SMILESCO[C@@]1(c2nc(-c3ccc(Cl)cc3F)c3nc(C)c(C)nc3n2)CCO[C@@H](c2cnn(C3CC3)c2)C1
InChIInChI=1S/C26H26ClFN6O2/c1-14-15(2)31-24-23(30-14)22(19-7-4-17(27)10-20(19)28)32-25(33-24)26(35-3)8-9-36-21(11-26)16-12-29-34(13-16)18-5-6-18/h4,7,10,12-13,18,21H,5-6,8-9,11H2,1-3H3/t21-,26+/m1/s1
InChIKeyAFBMISLUAJKQND-RLWLMLJZSA-N
MW508.99 g/mol
LogP5.42
Rot. Bonds5

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

4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine (PubChem CID 166121377) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine
PubChem CID166121377
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine
SMILESCO[C@@]1(c2nc(-c3ccc(Cl)cc3F)c3nc(C)c(C)nc3n2)CCO[C@@H](c2cnn(C3CC3)c2)C1
InChIInChI=1S/C26H26ClFN6O2/c1-14-15(2)31-24-23(30-14)22(19-7-4-17(27)10-20(19)28)32-25(33-24)26(35-3)8-9-36-21(11-26)16-12-29-34(13-16)18-5-6-18/h4,7,10,12-13,18,21H,5-6,8-9,11H2,1-3H3/t21-,26+/m1/s1
InChIKeyAFBMISLUAJKQND-RLWLMLJZSA-N
XLogP5.42
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine
CID 166123216
4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
CID 166122783
4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridine;1-cyclopropyl-4-(4-fluorooxan-2-yl)pyrazole
CID 166122886
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
5-(4-chloro-2-fluorophenyl)-7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethylpyrido[3,4-b]pyrazine
CID 166561383
8-(4-chloro-2-fluorophenyl)-6-[(1S,2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-3-oxabicyclo[4.1.0]heptan-6-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 170711975
4-(4-chloro-2-fluorophenyl)-2-[3-(1-cyclopropylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
CID 166834602
4-(4-chloro-2-fluorophenyl)-2-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157045736
4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157044857
4-(4-chloro-2-fluorophenyl)-6,7-dimethyl-2-[(2R,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157044971
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine (CID 166121377) is 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine is CO[C@@]1(c2nc(-c3ccc(Cl)cc3F)c3nc(C)c(C)nc3n2)CCO[C@@H](c2cnn(C3CC3)c2)C1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine?
The InChIKey is AFBMISLUAJKQND-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-14-15(2)31-24-23(30-14)22(19-7-4-17(27)10-20(19)28)32-25(33-24)26(35-3)8-9-36-21(11-26)16-12-29-34(13-16)18-5-6-18/h4,7,10,12-13,18,21H,5-6,8-9,11H2,1-3H3/t21-,26+/m1/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine?
4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine has a molecular weight of 508.99 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)-4-methoxyoxan-4-yl]-6,7-dimethylpteridine is sourced from PubChem (CID 166121377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).