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

C24H29F3N6O — CID 166122825

IUPAC2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane
SMILESCc1nc2cnc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2nc1C.FC(F)(F)C1CCC1
InChIInChI=1S/C19H22N6O.C5H7F3/c1-11-12(2)23-19-16(22-11)9-20-18(24-19)13-5-6-26-17(7-13)14-8-21-25(10-14)15-3-4-15;6-5(7,8)4-2-1-3-4/h8-10,13,15,17H,3-7H2,1-2H3;4H,1-3H2/t13-,17+;/m1./s1
InChIKeyQPSUFEDEJZXGQT-YNDBEVAQSA-N
MW474.53 g/mol
LogP5.55
Rot. Bonds3

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

2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane (PubChem CID 166122825) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane.

Molecular Properties

Compound Name2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane
PubChem CID166122825
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane
SMILESCc1nc2cnc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2nc1C.FC(F)(F)C1CCC1
InChIInChI=1S/C19H22N6O.C5H7F3/c1-11-12(2)23-19-16(22-11)9-20-18(24-19)13-5-6-26-17(7-13)14-8-21-25(10-14)15-3-4-15;6-5(7,8)4-2-1-3-4/h8-10,13,15,17H,3-7H2,1-2H3;4H,1-3H2/t13-,17+;/m1./s1
InChIKeyQPSUFEDEJZXGQT-YNDBEVAQSA-N
XLogP5.55
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.55
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-dimethylpteridine
CID 166122367
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,6-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166121829
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine
CID 166123326
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2,3-difluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridine
CID 166123351
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridine
CID 157044785
7-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-2,3-dimethyl-5-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrido[3,4-b]pyrazine
CID 157044736
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(6-methoxy-3-pyridinyl)-6,7-dimethylpteridine
CID 166123288
2-[(2R,4S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-6,7-dimethyl-4-[3-(trifluoromethyl)cyclobutyl]pteridine
CID 166122466
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)pteridine
CID 166123081
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane?
The IUPAC name of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane (CID 166122825) is 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane.
What is the SMILES notation for 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane?
The canonical SMILES for 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane is Cc1nc2cnc([C@@H]3CCO[C@H](c4cnn(C5CC5)c4)C3)nc2nc1C.FC(F)(F)C1CCC1.
What is the InChIKey of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane?
The InChIKey is QPSUFEDEJZXGQT-YNDBEVAQSA-N. The full InChI is InChI=1S/C19H22N6O.C5H7F3/c1-11-12(2)23-19-16(22-11)9-20-18(24-19)13-5-6-26-17(7-13)14-8-21-25(10-14)15-3-4-15;6-5(7,8)4-2-1-3-4/h8-10,13,15,17H,3-7H2,1-2H3;4H,1-3H2/t13-,17+;/m1./s1.
What are the key properties of 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane?
2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane has a molecular weight of 474.53 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpteridine;trifluoromethylcyclobutane is sourced from PubChem (CID 166122825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).