benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate

C30H30F2N6O3 — CID 166121613

IUPACbenzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate
SMILESCc1nc2nc(N3C[C@@H](C)O[C@H](C4CN(C(=O)OCc5ccccc5)C4)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C30H30F2N6O3/c1-17-12-37(15-25(41-17)21-13-38(14-21)30(39)40-16-20-7-5-4-6-8-20)29-35-26(23-10-9-22(31)11-24(23)32)27-28(36-29)34-19(3)18(2)33-27/h4-11,17,21,25H,12-16H2,1-3H3/t17-,25+/m1/s1
InChIKeyYXSYKUYGSDWESJ-NSYGIPOTSA-N
MW560.61 g/mol
LogP4.84
Rot. Bonds5

About benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate

benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate (PubChem CID 166121613) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate
PubChem CID166121613
Molecular FormulaC30H30F2N6O3
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Namebenzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate
SMILESCc1nc2nc(N3C[C@@H](C)O[C@H](C4CN(C(=O)OCc5ccccc5)C4)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C30H30F2N6O3/c1-17-12-37(15-25(41-17)21-13-38(14-21)30(39)40-16-20-7-5-4-6-8-20)29-35-26(23-10-9-22(31)11-24(23)32)27-28(36-29)34-19(3)18(2)33-27/h4-11,17,21,25H,12-16H2,1-3H3/t17-,25+/m1/s1
InChIKeyYXSYKUYGSDWESJ-NSYGIPOTSA-N
XLogP4.84
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
CID 166123073
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
benzyl 2-benzyl-6-methylmorpholine-4-carboxylate
CID 110644179
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl (1S,5S)-6-(5,6-dimethyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 23636157
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
CID 127263572
benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 163269815
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate (CID 166121613) is benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate is Cc1nc2nc(N3C[C@@H](C)O[C@H](C4CN(C(=O)OCc5ccccc5)C4)C3)nc(-c3ccc(F)cc3F)c2nc1C.
What is the InChIKey of benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate?
The InChIKey is YXSYKUYGSDWESJ-NSYGIPOTSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-17-12-37(15-25(41-17)21-13-38(14-21)30(39)40-16-20-7-5-4-6-8-20)29-35-26(23-10-9-22(31)11-24(23)32)27-28(36-29)34-19(3)18(2)33-27/h4-11,17,21,25H,12-16H2,1-3H3/t17-,25+/m1/s1.
What are the key properties of benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate?
benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate has a molecular weight of 560.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2R,6R)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-6-methylmorpholin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166121613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).